List of Publications of AG Klebe
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Crystal Structures stored in PDB
Textbook: Wirkstoffdesign / Drug Design / 药物设计
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1981
Prof. Klebe
1
K. Hensen, G. Klebe
Group
Members
Darstellung von N- bzw. O- Chlormethylsilyl-Derivaten der Amine 1,2,3,4-Tetra-hydro-1,10-phenanthrolin und 8-Hydroxychinolin
DrugDesign
J. Organomet. Chem., 209 (1981) 17-23
Research
https://doi.org/10.1016/S0022-328X(00)88970-6
Publications
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Textbook
1982
Instrumentation
2
K. Hensen, G. Klebe, J. W. Bats, H. Fuess
Funding
Strukturuntersuchungen an Chelatkomplexen des Bors und des Siliciums - Tetrakoordiniertes Bor, pentakoordiniertes Silicium
Conferences
Fres. Z. Anal. Chem., 312 (1982) 24-25
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3
G. Klebe, J. W. Bats, H. Fuess, K. Hensen, D. Tranqui
School leavers
Investigation of Coordinative Interactions in Pentacoordinated Silicon Compounds by X-Rays and NMR-Studies
Pharmacy
ECM-7, Jerusalem 1982, Tagungsbeitrag, Abstracts p. 99
Pharm. Chemist
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1983
Imprint
4
G. Klebe, J. W. Bats, K. Hensen
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Coordinative Interactions in Chelated Complexes of Silicon. III. Crystal and Molecular Structure of Trichlorosilyl-1,2,3,4-tetra-hydro-1,10-
phenanthroline
Z. Naturforsch., 38b (1983) 825-829
Startseite
https://doi.org/10.1515/znb-1983-0707
Prof. Klebe
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Mitarbeiter
5
G. Klebe, K. Hensen, H. Fuess
Wirkstoffdesign
Koordinative Wechselwirkungen in Chelatkomplexen des Bors und des Siliciums. 4. Mitteilung. Vergleich der UV-spektroskopischen
Eigenschaften und der Kristallstrukturen des tetrakoordinierten 1-(Difluorboryl)- und des pentakoordinierten 1-(Tri-fluor silyl)-1,2,3,4-tetrahydro-
1,10-phenanthrolins
Forschung
Chem. Ber., 116 (1983) 3125-3132
Publikationen
https://doi.org/10.1002/cber.19831160911
Lehrbuch
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Ausstattung
6
G. Klebe, K. Hensen, J. v. Jouanne
Drittmittel
Coordinative Interactions in Chelated Complexes of Silicon. VI. Multinuclear Magnetic Resonance of 1,2,3,4-Tetrahydro-1,10-phenanthroline-
Boron and -Silicon Complexes
Tagungen
J. Organomet. Chem., 258 (1983) 137-146
Stellenangebot
https://doi.org/10.1016/S0022-328X(00)99250-7
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Abiturienten
7
K. Hensen, T. Zengerly, P. Pickel, G. Klebe
Pharmazie
Röntgenstrukturanalysen der Addukte aus Bromtrimethyl- bzw. Iodtrimethylsilan und Pyridin
Pharm. Chemie
Angew. Chem., 98 (1983) 973-984
Kontakt
https://doi.org/10.1002/ange.198309730
Impressum
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Datenschutz
8
G. Klebe, V. G. Krishnan, H. Fuess, Al. Weiss
Investigations of the Order-Disorder Phase Transition in Substituted Anilinium Halides by X-Rays and NQR-Spectroscopy
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ECM-8, Liege 1983, Tagungsbeitrag, Abstracts p. 245
Prof. Klebe
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9
G. Klebe, J. W. Bats, H. Fuess
DrugDesign
Elektronendichtebestimmung an einem pentakoordinierten Chelatkomplex des Siliciums
Research
Z. Krist., 162 (1983) 132
Publications
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Textbook
1984
Instrumentation
10
G. Klebe, M. Nix, K. Hensen
Funding
Koordinative Wechselwirkungen in Chelatkomplexen des Bors und des Siliciums. 9. Mitteilung. über die Kristallstrukturbestimmung und den
Mechanismus von Austauschvorgengen am fünffachkoordinierten Silicium
Conferences
Chem. Ber., 117 (1984) 797-808
Job Offers
https://doi.org/10.1002/cber.19841170231
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School leavers
11
G. Klebe, D. Tranqui
Pharmacy
Coordinative Interactions in Chelated Complexes of Silicon. Part 10. Chiral and Hexacoordinated Chloromethyl-bis-(8-quinolinolato) Silicon (IV)
Pharm. Chemist
Acta Cryst., C40 (1984) 476-479
Contact
https://doi.org/10.1107/S0108270184004558
Imprint
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12
G. Klebe, D. Tranqui
Coordinative Interactions in Chelated Complexes of Boron. XI. Crystal Structure Determination and 11-B-NMR Investigations of Halogenoboryl-
1,2,3,4-tetrahydro-1,10-phenanthrolines
Startseite
Inorg. Chim. Acta, 81 (1984) 1-5
Prof. Klebe
https://doi.org/10.1016/S0020-1693(00)88726-5
Mitarbeiter
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Wirkstoffdesign
13
G. Klebe, J. W. Bats, H. Fuess
Forschung
Coordinative Interactions in Chelated Complexes of Silicon. 13. Experimental Determination of the Electron Density of a Pentacoordinated Silicon
Complex
Publikationen
J. Am. Chem. Soc., 106 (1984) 5202-5208
Lehrbuch
https://doi.org/10.1021/ja00330a028
Ausstattung
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Drittmittel
14
G. Klebe, H. B. Bürgi
Tagungen
Standard Bond Lengths in Molecular Compounds from Empirical Bond Length/Bond Strength Relationships (Mg, Al, Si, P - C, N, O, F, Cl)
Stellenangebot
Acta Cryst., A40 (1984) C97
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https://doi.org/10.1107/S0108767384096975
Abiturienten
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Pharmazie
15
G. Klebe
Pharm. Chemie
Mapping the Expansion of Coordination at Silicon from 4 to 5: A Model for the SN2 Reaction and Irregular Rearrangement Processes
Kontakt
Acta Cryst., A40 (1984) C105
Impressum
https://doi.org/10.1107/S0108767384096756
Datenschutz
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1985
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16
G. Klebe, J. W. Bats, K. Hensen
Prof. Klebe
Coordinative Interactions in Chelated Complexes of Silicon. Part 5. Chirality of Five-co-ordinate Silicon Compounds: Crystal and Molecular
Structures of 1-(Chlorodimethylsilyl)- and 1-(Dichloromethylsilyl)-1,2,3,4-tetrahydro-1,10-phenan-throline
Group
Members
J. Chem. Soc., Dalton Trans., (1985), 1-4
DrugDesign
https://doi.org/10.1039/DT9850000001
Research
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Publications
17
G. Klebe, K. Hensen
Textbook
Coordinative Interactions in Chelated Complexes of Silicon. Part 7. Dynamic Nuclear Magnetic Resonance Studies of Fluorine Exchange at Five-
co-ordinated Silicon
Instrumentation
J. Chem. Soc., Dalton Trans., (1985) 5-7
Funding
https://doi.org/10.1039/DT9850000005
Conferences
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Job Offers
18
M. Körfer, H. Fuess, J. W. Bats, G. Klebe
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Die Kristallstruktur von CH3 NH3 Hg Br3 und CH3 NH3 Hg I3
School leavers
Z. Anorg. Allg. Chem., 525 (1985) 23-28
Pharmacy
https://doi.org/10.1002/zaac.19855250604
Pharm. Chemist
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19
G. Klebe
Imprint
Coordinative Interactions in Chelated Complexes of Silicon. XII.
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Mapping the Expansion of Coordination of Silicon from 4 to 5. Crystal Structure of 1,2,3,4-Tetrahydro-1-trimethylsilyl-1,10-phenanthroline
J. Organomet. Chem., 293 (1985) 147-159
Startseite
https://doi.org/10.1016/0022-328X(85)80283-7
Prof. Klebe
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Mitarbeiter
1986
Wirkstoffdesign
20
A. Aumüller, P. Erk, G. Klebe, S. Hünig, J. U. v.Schütz, H. P. Werner
Forschung
Ein Radikalanionen-Salz von 2,5-Dimethyl-N,N'-dichinondiimin mit extrem hoher elektrischer Leitfähigkeit
Publikationen
Angew. Chem., 98 (1986) 759-761
Lehrbuch
https://doi.org/10.1002/ange.19860980834
Ausstattung
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Drittmittel
21
G. Klebe
Tagungen
Structure and Reactivity Relationship: A Multidisciplinary Approach,
Proceedings to "Computational Methods in Chemical Design", Elmau (1986)
Stellenangebot
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1987
Abiturienten
22
G. Klebe
Pharmazie
Coordinative Interactions in Chelated Complexes of Silicon. XIV. Regular or Irregular Exchange Mechanisms in Pentacoordinate Silicon
Compounds: An Interpretation based on Crystal Structures, D-NMR-Data and Molecular Modelling
Pharm. Chemie
J. Organomet. Chem., 332 (1987) 35-46
Kontakt
https://doi.org/10.1016/0022-328X(87)85120-3
Impressum
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Datenschutz
23
G. Klebe, K. H. Buhn, M. Marsch, G. Boche
Kristallstruktur von [a-Nitrobenzyllithium * Ethanol]n. Eine Lithium Nitronat - Ethanol Wechselwirkung
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Angew. Chem., 99 (1987) 62-63, Angew. Chem., Int. Ed. Engl., 26 (1987) 78-79
Prof. Klebe
https://doi.org/10.1002/anie.198902771
Group
Members
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DrugDesign
24
H. Graf, G. Klebe
Research
3-Aroyl-1-aryl-1H-[1,2,4]triazolo[3,4-c]-1,2,4-triazole, Untersuchung des Bildungs-wegs durch Röntgenstrukturanalyse und Molecular Modelling
Publications
Chem. Ber., 120 (1987) 965-977
Textbook
https://doi.org/10.1002/cber.19871200614
Instrumentation
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Funding
25
H. Kubinyi, G. Klebe
Conferences
Structure Activity Relationships of Calcium Antagonists
Job Offers
Conf. Plen. del V. Congreso de la Sociedad Espanola de Quimica Terapeutica, (1987), Santiago de Compostela, Spanien, p. 141-166
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School leavers
1988
Pharmacy
26
D. Gregson, G. Klebe, H. Fuess
Pharm. Chemist
Charge Density Distribution in Tetrasulfur Tetraimide (S4(NH)4)
Contact
J. Am. Chem. Soc., 110 (1988) 8488-8493
Imprint
https://doi.org/10.1021/ja00233a027
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27
G. Klebe, A. Lenz
Startseite
Bonding Geometry of Calcium in Molecular Structures
Prof. Klebe
Z. Krist., 185 (1988) 227
Mitarbeiter
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Wirkstoffdesign
28
S. Hünig, A. Aumüller, P. Erk, H. Meixner, J. U. v. Schütz, H. J. Gross, U. Langohr, H. P. Werner, H. C. Wolf, Ch. Burschka, G. Klebe
Forschung
Synthesis and Structure of New Anion Radical Salts from DCNQIs
Publikationen
Synthetic Metals, 27 (1988) B 181-188
Lehrbuch
https://doi.org/10.1016/0379-6779(88)90142-7
Ausstattung
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Drittmittel
29
A. Aumüller, P. Erk, S. Hünig, J. U. v. Schütz, H. P. Werner, H. C. Wolf, G. Klebe
Tagungen
A New Class of Compounds with High Electric Conductivity
Stellenangebot
Mol. Cryst. Liq. Cryst. Inc. Nonlin. Opt., 156 (1988) 215-221
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https://doi.org/10.1080/10441859.1988.11009198
Abiturienten
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Pharmazie
30
G. Klebe
Pharm. Chemie
Neue Strategien bei der Wirkstoffsuche
Kontakt
Arzneim.-Forsch., 38 (1988) 484-492
Impressum
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Datenschutz
31
G. Klebe
Die Suche nach neuen Wirkstoffen durch den Vergleich von Molekülstrukturen
IABG-Fachtagung, (1988), S. 155-169
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Prof. Klebe
1989
Group
Members
32
G. Klebe, F. Graser, E. Hädicke, J. Berndt
DrugDesign
Crystallochromy as a Solid-State Effect: Correlation of Molecular Conformation, Crystal Packing and Colour in Perylene-3,4:9,10-
bis(dicarboximide) Pigments
Research
Acta Cryst., B45 (1989) 69-77
Publications
https://doi.org/10.1107/S0108768188010407
Textbook
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Instrumentation
33
G. Klebe
Funding
Durch die Berechnung von Moleküleigenschaften zum gezielten Entwurf von neuen Wirkstoffen
Conferences
Inform. Fachber., 211 (1989) 147-160
Job Offers
https://doi.org/10.1002/ciuz.19950290403
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School leavers
1990
Pharmacy
34
M. F. Brana, M. Garrido, M. L. Lopez Rodrigez, M. J. Morcillo, Y. Alvarez, Y. Valladares, G. Klebe
Pharm. Chemist
Synthesis, Structure and Cytostatic Activity of a Series of 2-substituted Perimidines
Contact
Europ. Journ. Med. Chem., 25 (1990) 209-215
Imprint
https://doi.org/10.1016/0223-5234(90)90203-F
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35
H. J. Böhm, G. Klebe, T. Lorenz, T. Mietzner and L. Siggel
Startseite
Different Approaches to Comformational Analysis: A Comparison in Completeness, Efficiency and Reliability based on the Study of a Nine-
membered Lactam
Prof. Klebe
J. Comput. Chem., 11 (1990) 1021-1028
Mitarbeiter
http://dx.doi.org/10.1002/jcc.540110904
Wirkstoffdesign
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Forschung
36
G. Steiner, A. Franke, G. Klebe, D. Lenke, H. J. Tenschendorf, L. Unger
Publikationen
Tricyclic (E)- und (Z)-Azeoines: New Potential Atypical Neuroleptics
Lehrbuch
XIth-Int. Symp. on Medicinal Chemistry, (1990) Jerusalem
Ausstattung
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Drittmittel
37
G. Klebe, F. Weber
Tagungen
Conformational Preferences Determined from Small Molecule Crystal Data to be Used in Modelling of Substrate/Receptor Binding
Stellenangebot
Acta Cryst. A46 (1990) C138
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Abiturienten
38
G. Klebe
Pharmazie
The Use of Crystal Data together with other Experimental and Computational Results to Discuss Structure/Reactivity and Activity Relationships
Pharm. Chemie
Struct. Chem., 1 (1990) 597-616
Kontakt
https://doi.org/10.1007/BF00674135
Impressum
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Datenschutz
1991
39
G. Klebe
Home
Correlation of Crystal Data and Charge Density with the Reactivity and Activity of Molecules: Towards a Description of Elementary Steps in
Enzyme Reactions
Prof. Klebe
in "The Application of Charge Density Research to Chemistry and Drug Design", (1991), Ed. G.A. Jeffrey and J.F. Piniella, Plenum Pub. Co.,
Nato Adv. Study Inst., pp. 287 - 318
Group
Members
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DrugDesign
40
G. Klebe
Research
Application of Structure Correlation to Chemical Problems
Publications
Int. School of Crystallography, Erice, Sicily, 1991
Textbook
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Instrumentation
41
A. Aumüller, P. Erk, S. Hünig, J.U. v. Schütz, H.P. Werner, H.C. Wolf, G. Klebe
Funding
Mehrstufige reversible Redoxsysteme LV. Leitfähige CT-Komplexe des Tetrathiafulvalens (TTF) mit Tetracyanochinodimethan (TCNQ) und
N,N'-Dicyanbenzochinondiimin (DCNQI) - ein Vergleich
Conferences
Chem. Ber., 124 (1991) 1445-1451
Job Offers
https://doi.org/10.1002/cber.19911240620
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School leavers
42
P. Erk, S. Hünig, G. Klebe, M. Krebs, J.U. v. Schütz
Pharmacy
Mehrstufige reversible Redoxsysteme LVI. Kristallstruktur und Leitfähigkeiten der CT-Komplexe TTF/2-X-5-Me-DCNQI (X= Cl, Br, I) aus
Tetrathiafulvalen und 2-Halogen-N,N'-di cyan-5-methyl-1,4-benzochinondiimin
Pharm. Chemist
Chem. Ber., 124 (1991) 2005-2011
Contact
https://doi.org/10.1002/cber.19911240921
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43
D. Gregson, G. Klebe, H. Fuess
Structure of 1,3,5,7-Tetrafluorocyclotetraazathiene at 103 K
Startseite
Acta Cryst., C47 (1991) 1784-1786
Prof. Klebe
https://doi.org/10.1107/S0108270190011209
Mitarbeiter
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Wirkstoffdesign
44
H.P. Albrecht, H.P. Hofmann, G. Klebe, H. Kreiskott
Forschung
L-Dopa potentiating analogs of Pro-Leu-Gly-NH2 with oral efficacy
Publikationen
Boll. Chim. Farmaceutico, 130 (1991) 55-59
Lehrbuch
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Ausstattung
45
G. Klebe
Drittmittel
Conformation of Low-Molecular Ligands at the Receptor Site: Observation and Prediction
Tagungen
ACA-Annual Meeting, Toledo, USA, Invited Lecture, 22. 7.1991, C07, 24
Stellenangebot
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1992
Abiturienten
46
T.V. Sung, B. Steffan, W. Steglich, G. Klebe, G. Adam
Pharmazie
Sesquiterpenoids from the Roots of Homalomena aromatica
Pharm. Chemie
Pythochem., 31 (1992) 3515-3520
Kontakt
https://doi.org/10.1016/0031-9422(92)83719-F
Impressum
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Datenschutz
47
M.F. Brana, P. de Miguel, G. Klebe, N. Martin, N. Walker
One-Pot Synthesis of a 2-Dialkylaminoalkyl-Substituted Tetrahydro-7-carboline-hydantoin System
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Lieb. Anal., (1992) 867-869
Prof. Klebe
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1993
DrugDesign
48
G. Klebe, U. Abraham
Research
On the Prediction of Binding Properties of Drug Molecules by Comparative Molecular Field Analysis (CoMFA)
Publications
J. Med. Chem., 36 (1993) 70-80
Textbook
https://doi.org/10.1021/jm00053a009
Instrumentation
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Funding
49
K. Fischer, G. Hamprecht, E. Heistracher, G. Klebe, R. Kober, H. Mayer, N. Meyer, G. Paul, P. Plath, T. Saupe, N. Walker, H. Walter,
K.O. Westphalen, B. Würzer
Conferences
Rational Approaches towards the Synthesis of New ALS-Inhibitors
Job Offers
in "Trends in QSAR and Molecular Modelling 92", Ed. C.G. Wermuth, ESCOM, Leiden (1993), pp. 435-437
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School leavers
50
G. Klebe, F. Diederich
Pharmacy
A Comparison of the Crystal Packing in Benzene with the Geometry Seen in Crystalline Cyclophane-Benzene Complexes: Guidelines for Rational
Receptor Design
Pharm. Chemist
Phil. Trans. Royal Soc. London A, 345 (1993) 37-48
Contact
https://doi.org/10.1098/rsta.1993.0115
Imprint
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51
G. Klebe
Structural Alignment of Molecules
Startseite
in "3D-QSAR and Drug Design", Ed. H. Kubinyi, ESCOM, Leiden (1993), pp. 173-199
Prof. Klebe
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Mitarbeiter
52
U. Thibaut, G. Folkers, G. Klebe, H. Kubinyi, A. Merz, D. Rognan
Wirkstoffdesign
Recommendations for CoMFA Studies and 3D QSAR Publications
Forschung
in "3D-QSAR and Drug Design", Ed. H. Kubinyi, ESCOM, Leiden (1993), pp. 711-716
Publikationen
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Lehrbuch
1994
Ausstattung
53
G. Klebe
Drittmittel
Structure Correlation and Ligand/Receptor Interactions
Tagungen
in "Structure Correlation", Ed. H.B. Bürgi und J.D. Dunitz, VCH, p. 543-603 (1994)
Stellenangebot
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54
G. Klebe, T. Mietzner
Abiturienten
Correlation of Crystal Data to Analyze and Predict Ligand/Receptor Interactions
Pharmazie
in "Correlations, Transformations and Interactions in Organic Crystal Chemistry", Ed. D.W. Jones and A. Katrusiak, IUCr Crystallographic
Symposia 7, Oxford Science Publ., (1994) 135-158
Pharm. Chemie
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Kontakt
55
G. Klebe, F. Weber
Impressum
Description of Coordination Geometry in Tetrahedral Metal Complexes by Symmetry Deformation Coordinates
Datenschutz
Acta Crystallogr. Sect. B., B50 (1994) 50-59
https://doi.org/10.1107/S0108768193007050
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Prof. Klebe
56
G. Klebe
Group
Members
The Use of Composite Crystal-Field Environments in Molecular Recognition and the 'De-Novo' Design of Protein Ligands
DrugDesign
J. Mol. Biol., 237 (1994) 212-235
Research
http://dx.doi.org/10.1006/jmbi.1994.1223
Publications
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Textbook
57
G. Klebe
Instrumentation
Mapping Common Molecular Fragments in Crystal Structures to Explore Conformation and Configuration Space under the Conditions of a
Molecular Environment
Funding
J. Mol. Struct. (Theochem), 308 (1994) 53-89
Conferences
https://doi.org/10.1016/0166-1280(94)80094-4
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58
G. Klebe, T. Mietzner
School leavers
A Fast and Efficient Method to Generate Biologically Relevant Conformations
Pharmacy
J. Comput.-Aided Mol. Design, 8 (1994) 583-606
Pharm. Chemist
https://doi.org/10.1007/BF00123667
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Imprint
59
J. Sadowski, J. Gasteiger, G. Klebe
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Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
J. Chem. Inf. Comput. Sci, 34 (1994) 1000-1008
Startseite
https://doi.org/10.1021/ci00020a039
Prof. Klebe
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Mitarbeiter
60
G. Klebe, T. Mietzner, F. Weber
Wirkstoffdesign
Different Approaches Toward an Automatic Alignment of Drug Molecules: Applications to Sterol Mimics, Thrombin and Thermolysin Inhibitors
Forschung
J. Comput.-Aided Mol. Design, 8 (1994) 751-778
Publikationen
https://doi.org/10.1007/BF00124019
Lehrbuch
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Ausstattung
61
G. Klebe, U. Abraham, T. Mietzner
Drittmittel
Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
Tagungen
J. Med. Chem., 37 (1994) 4130-4146
Stellenangebot
http://dx.doi.org/10.1021/jm00050a010
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Abiturienten
1995
Pharmazie
62
G. Steiner, R. Munschauer, G. Klebe, L. Siggel
Pharm. Chemie
Diastereoselective Synthesis of Exo-6-aryl-3-aza-bicyclo[3.2.0]heptane Derivatives by intramolecular [2+2]-Photocycloaddition of Diallylic
Amines
Kontakt
Heterocycles, 40 (1995) 319-330
Impressum
https://doi.org/10.3987/COM-94-S34
Datenschutz
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63
G. Klebe
Home
Toward a More Efficient Handling of Conformational Flexibility in Computer-Assisted Modelling of Drug Molecules
Prof. Klebe
Persp. Drug Discov. and Design, 3 (1995) 85-105 https://doi.org/10.1007/BF02174468
Group
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DrugDesign
64
M.F. Brana, J.M Castellano, M. Moran, F. Emling, M. Kluge, E. Schlick, G. Klebe, N. Walker
Research
Synthesis, Structure and Antitumor Activity of New Benz[d,e]isoquinoline-1,3-diones
Publications
Arzneim.-Forsch./Drug Res. 45 (1995) 1311-1318
Textbook
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Instrumentation
65
J. Gasteiger, J. Sadowski, M. Wagener P. Levi, A. Zell, H. Bauknecht, T. Will, G. Klebe, T. Mietzner, F. Weber, G. Barnickel, S. Anzali,
M. Krug
Funding
Ähnlichkeitsanalyse biologisch aktiver Verbindungen unter Einsatz genetischer Algorithmen und neuronaler Netze
Conferences
Statusreport des BMBF "Bioinformatik" (1995) S. 79-103
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66
K. Aberer, G. Barnickel, H.J. Böhm, K. Hemm, M. Hendlich, G. Klebe, B. Kramer, C. Lemmen, T. Lengauer, T. Mietzner, M. Rarey, F.
Rippmann, C. Sander, G. Vriend
School leavers
Berechnungen und Vorhersage von Rezeptor-Ligand-Wechselwirkungen
Pharmacy
Statusreport des BMBF "Bioinformatik" (1995) S. 27-52
Pharm. Chemist
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1996
Imprint
67
H.J. Böhm, G. Klebe
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What Can We Learn From Molecular Recognition in Protein-Ligand Complexes for the Design of New Drugs?
Angew. Chem. Int. Ed. Engl., 35 (1996) 2588-2614, Angew. Chem., 108 (1996) 2750-2778
Startseite
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M. Rarey, B. Kramer, T. Lengauer, G. Klebe
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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J. Mol. Biol., 261 (1996) 470-489
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69
G. Barnickel, J. Gasteiger, G. Klebe, P. Levy, A. Zell
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Neue Leitstrukturen aus dem Computer
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Nachr. Chem. Tech. Lab., 44 (1996) 863-872
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H.J. Böhm, G. Klebe, H. Kubinyi
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Wirkstoffdesign - Der Weg zum Arzneimittel
Pharmazie
Lehrbuch, Spektrum - Akademischer Verlag (1996) ISBN 3‐8274‐0012‐0
Pharm. Chemie
https://doi.org/10.1002/ange.19971091128
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71
H.J. Böhm, S. Brode, U. Hesse, G. Klebe
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Oxygen and Nitrogen in Competitive Situations: Which Is The Hydrogen-Bond Acceptor?
Chem. Eur. J., 2 (1996) 1509-1513
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72
G. Klebe, E. Hädicke, K.H. Böhn, W. Reuther, E. Hickmann
DrugDesign
Die Molekül- und Kristallstruktur der Kupfer-, Aluminium- und Kaliumkomplexe des Cyclohexyl-hydroxy-diazeniumoxids
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Z. Krist., 211 (1996) 798-803
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https://doi.org/10.1524/zkri.1996.211.11.798
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1997
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73
J.W.M. Nissink, M.L. Verdonk, J. Kroon, G. Klebe, T. Mietzner
Conferences
Superposition of Molecules. Electron Density Fitting by Application of Fourier Transforms
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J. Comput. Chem., 18 (1997) 638-645
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G. Klebe, H. J. Böhm
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Energetic and Entropic Factors Determining Binding Affinity in Protein-Ligand Complexes
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J. Receptor & Signal Transduc. Research, 17 (1997) 459-473
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P. Erk, S. Hünig, G. Klebe, T. Metzenthin, H.P. Werner and J.-U. v.Schütz
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2,3-Disubstituted 1,4-Benzoquinones and their N,N-Dicyanimines: Syntheses, Physical Properties, and CT Complexes with TTF
Prof. Klebe
Liebigs Ann./Recuiel 1997, 1235-1243
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1998
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76
G. Klebe
Publikationen
Molecular Similarity - A Guideline for the Design of New Protein Ligands
Lehrbuch
In “Rational Molecular Design in Drug Research, Alfred Benzon Symposium, No. 42”, Eds. T. Lilijefors, F.S. Jorgensen, P. Krogsgaard-Larsen, p.
151-160, Munksgaard Publ. (1998)
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77
G. Klebe
Tagungen
Comparative Molecular Similarity Indices Analysis - CoMSIA
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Persp. Drug Discov. Design, 12-14 (1998) 87-104
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78
G. Klebe, H.J. Böhm
Pharm. Chemie
Energetic and Entropic Factors Determining Binding Affinity in Protein-Ligand Complexes
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Periodicum Biologorum, 100 (1998) 77-83
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79
G. Klebe
Success Stories in Structure-based Drug Design
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Periodicum Biologorum, 100 (1998) 93-98
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G. Klebe
DrugDesign
Crystallographic Database Knowledge: Starting Point for New Computer Tools in Drug Design
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Periodicum Biologorum, (1998) 85-91
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81
G. Klebe
Instrumentation
New Tools for Drug Design Based on Protein Ligand Recognition Principles
Funding
Schering Foundation in Ernst Schering Research Foundation Workshop 26, “Recent Trends in Molecular Recognition“ Eds. F. Diederich, H.
Künzer, p. 97-118, Springer Verl. Berlin Heidelberg New York (1998)
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C. Lemmen, T. Lengauer, G. Klebe
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FlexS: A Method for Fast Flexible Ligand Superposition
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J. Med. Chem. 41 (1998) 4502-4520
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1999
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G. Klebe, U. Abraham
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Comparative Molecular Similarity Index Analysis (CoMSIA) to Study Hydrogen Bonding Properties and to Score Combinatorial Libraries
J. Comput.-Aided Mol. Design 13 (1999) 1-10
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http://dx.doi.org/10.1023/A:1008047919606
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84
G. Klebe, T. Mietzner, F. Weber
Wirkstoffdesign
Methodological Developments and Strategies for a Fast Flexible Superposition of Drug -size Molecules
Forschung
J. Comput.-Aided Mol. Design 13 (1999) 35-49
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85
L. Hoegl, H.C. Korting, G. Klebe
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Inhibitors of Aspartic Proteases in Human Diseases: Molecular Modeling Comes of Age
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Die Pharmazie 54 (1999) 319-330
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M. Böhm J. Stürzebecher, G. Klebe
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3D-QSAR Analysis to Elucidate Selectivity Differences of Inhibitors Binding to Trypsin, Thrombin and Factor Xa
Pharmazie
J. Med. Chem., 42 (1999) 458 - 477
Pharm. Chemie
http://dx.doi.org/10.1021/jm981062r
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87
A.S. van Neuren, G. Müller, G. Klebe, L. Mododer
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Molecular Modelling Studies on G-Protein-Coupled Receptors: From Sequence to Structure?
J. Receptor & Signal Transduc. Research, 19 (1999) 341-353
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88
J.E. Nielsen, K.V. Andersen, B. Honig, R.W.W. Hooft, G. Klebe, G. Vriend, R.C. Wade
DrugDesign
Improving macromolecular electrostatics calculations
Research
Protein Eng 12 (1999) 657-662
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https://doi.org/10.1093/protein/12.8.657
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89
U. Grädler, R. Ficner, G.A. Garcia, M.T. Stubbs, G. Klebe, K. Reuter
Conferences
Mutagenesis and Crystallographic Studies of Zymomonas mobilis tRNA-Guanine Transglycosylase to Elucidate the Role
of Serine 103 for Enzymatic Activity
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FEBS-Letters 454 (1999) 142-146
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2000
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90
G. Klebe, M. Böhm, F. Dullweber, U. Grädler, H. Gohlke, M. Hendlich
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Structural and Energetic Aspects of Protein-Ligand Binding in Drug Design
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in "Molecular Modelling and Prediction of Bioactivity”, Ed. K. Gundertofte and F.
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F. Dullweber, F.W. Sevenich and G. Klebe
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Determination of Accurate Thermodynamics of Binding for Proteinase-Inhibitor Interactions
Mitarbeiter
in "Molecular Modelling and Prediction of Bioactivity”, Ed. K. Gundertofte and F. Jorgensen, KLUWER Academic
/Plenum Publ., New York (2000), p. 495 - 496
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92
V. Calderone, B. Chevrier, M. van Zandt, V. Lamour, E. Howard, A. Poterszman, P. Barth, A. Mitschler, J. Lu,
D.M. Dvornik, G. Klebe, O. Kraemer, A. Moorman, D. Moras and A. Podjarny
Publikationen
The Structure of Human Aldose Reductase Bound to the Inhibitor IDD 0384
Lehrbuch
Acta Crystallogr. D56 (2000) 536-540
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http://dx.doi.org/10.1107/S0907444900002341
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93
H. Gohlke, M. Hendlich and G. Klebe
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Knowledge-based Scoring Function to Predict Protein-Ligand Interactions
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J. Mol. Biol., 295 (2000) 337-356
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G. Klebe
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Recent Developments in Structure-based Drug Design
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J. Mol. Med. 78 (2000) 269-281
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C. Grimm, G. Klebe, R. Ficner, K. Reuter
Prof. Klebe
Screening Orthologs as an Important Variable in Crystallization: Preliminary X-ray Diffraction Studies on the tRNA
modifying Enzyme S-Adenosylmethionine:tRNA Ribosyl Transferase/Isomerase
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Acta Crystallogr. Sect. D., D56 (2000) 484-488
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96
H. Gohlke, M. Hendlich and G. Klebe
Textbook
Predicting binding modes, binding affinities, and “hot spots” for protein-ligand complexes using a knowledge-based
scoring function
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Persp. Drug Discov. Design, Vol. 20(1) (2000) 115-144
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http://dx.doi.org/10.1023/A:1008781006867
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Virtual Screening: An Alternative or Complement to High Throughput Screening?
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Editor, Kluwer Academic Publ., Dordrecht/Boston/London (2000)
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https://www.springer.com/de/book/9780792366331
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G. Klebe, U. Grädler, S. Grüneberg, O. Krämer and H. Gohlke
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Understanding Receptor-Ligand Interactions as a Prerequisite for Virtual Screening
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In “Virtual Screening for Bioactive Molecules”, Eds. H.J. Böhm, S. Schneider, Wiley-VCH, Weinheim (2000) p. 207-227
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J.W.M. Nissink, M.L. Verdonk and G. Klebe
Prof. Klebe
Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation
Mitarbeiter
J. Comput.-Aided Mol. Design 14 (2000) 787-803
Wirkstoffdesign
http://dx.doi.org/10.1023/A:1008109717641
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100
C. Grimm, E. Maser, E. Möbus, G. Klebe, K. Reuter, R. Ficner
Lehrbuch
The crystal structure of 3-alpha-hydroxysteroid dehydrogenase/carbonyl reductase from Comamonas testosteroni shows a
novel oligomerisation pattern within the short chain dehydrogenase/reductase family"
Ausstattung
J. Biol. Chem. 275 (2000) 41333-41339
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U. Grädler, H.-D. Gerber, D.A. M. Goodenough-Lashua, G.A. Garcia, R. Ficner, K. Reuter, M.T. Stubbs and G.
Klebe
Abiturienten
A New Target for Shigellosis: Rational Design and Crystallographic Studies of Inhibitors of tRNA-Guanine
Transglycosylase
Pharmazie
J. Mol. Biol. 306 (2001) 455-467
Pharm. Chemie
http://dx.doi.org/10.1006/jmbi.2000.4256
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102
S. Grüneberg, B. Wendt and G. Klebe
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Subnanomolar Inhibitors from Computer Screening: A Model Study Using Human
Carbonic Anhydrase II, Sub-Nanomolare Inhibitoren aus dem Computerscreening: Eine Modellstudie an der humanen
Carboanhydrase II
Angewandte Chem. 113 (2001) 404-408, Angew. Chem. Int. Ed. 40 (2001) 389-393
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H. Gohlke, G. Klebe
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Statistical potentials and scoring functions applied to protein-ligand binding
Research
Curr. Opinion Struct. Biol. 11 (2001) 231-235
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http://dx.doi.org/10.1016/S0959-440X(00)00195-0
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Docking Ligands onto Binding Site Representations Derived from Proteins Built by Homology Modelling
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J. Mol. Biol. 307 (2001) 407-427
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G. Klebe, F. Dullweber and H. J. Böhm
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Thermodynamic Models of Drug-Receptor Interactions: A General Introduction
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In “Thermodynamics of Drug-Receptor Interactions”, Ed. R. Raffa, John Wiley & Sons, New York (2001) 83-104
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106
M. Stahl, M. Rarey and G. Klebe
Screening of Drug Databases
Startseite
In “Methods and Principles in Medicinal Chemistry, From Genomics to Drugs”, Ed. T. Lengauer,Vol 14, Wiley-VCH,
Weinheim (2001)
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107
S. Schmitt, M. Hendlich, G. Klebe
Wirkstoffdesign
Development of a Database for Protein Cavities and its Usage for Similarity Searches in Binding Sites
Forschung
In “Rational Approaches to Drug Design” Ed. H.D. Höltje and M. Sippl, Prous Sci, Barcelona, Philadelphia, (2001)
pp.135-141
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108
J.W.M. Nissink, M.L. Verdonk, G. Klebe
Ausstattung
Knowledge-based Descriptors to Predict Protein-Ligand Interactions
Drittmittel
In “Rational Approaches to Drug Design” Ed. H.D. Höltje and M. Sippl, Prous Sci, Barcelona, Philadelphia, (2001)
pp.115-124
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H. Gohlke, F. Dullweber, W. Kamm, J. März, T. Kissel, G. Klebe
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Prediction of Human Intestinal Absorption Using a Combined “Simulated Annealing/Backpropagation Neural Network”
Approach
Abiturienten
In “Rational Approaches to Drug Design” Ed. H.D. Höltje and M. Sippl, Prous Sci, Barcelona, Philadelphia, (2001) pp.
261-270
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110
O. Krämer, M. Böhm, M. Schlitzer, G. Klebe
Kontakt
3D QSAR Analysis in Case of a Flexible Protein: CoMSIA Model for a Series of Aldose Reductase Inhibitors with
Various Binding Modes
Impressum
In “Rational Approaches to Drug Design” Ed. H.D. Höltje and M. Sippl, Prous Sci, Barcelona, Philadelphia, (2001) pp.
359-363
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111
W. Kamm, J. Hauptmann, I. Behrens, J. Stürzebecher, F. Dullweber, H. Gohlke, M.T. Stubbs, G. Klebe, T. Kissel
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Transport of peptidomimetic thrombin inhibitors with a 3-amidino-phenylalanine structure: Permeability and efflux
mechanism in monolayers of a human intestinal cell line (Caco-2)
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Pharm. Res. 18(8) (2001) 1110-8
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112
F. Dullweber, M.T. Stubbs, J. Stürzebecher, D. Musil and G. Klebe
Publications
Factorising Ligand Affinity: A Combined Thermodynamic and Crystallographic Study of Trypsin and Thrombin
Inhibition
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J. Mol. Biol., 313 (2001) 593-614
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http://dx.doi.org/10.1006/jmbi.2001.5062
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113
S. Schmitt, M. Hendlich, G. Klebe
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From structure to function: A new approach to detect functional similarity among proteins independent from sequence and
fold homology
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Angewandte Chem. 113 (2001), Angew. Chem. Int. Ed. 40 (2001) 3141-3144
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Wirkstoffdesign bei der Entwicklung substratähnlicher HIV-Protease-Hemmstoffe
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Pharm.u.Zeit (2001) 3 194-201
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Moroder
Prof. Klebe
Peptide/benzodiazepine hybrids as ligands of CCK(A) and CCK(B) receptors
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Biopolymers 56(2) (2001) 55-76
Wirkstoffdesign
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116
G. Klebe
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Binding Differences of Stereoisomers at Protein Binding Sites
Drittmittel
in “Handbook of Experimental Pharmacology, Stereochemical Aspects of Drug Action and Disposition”, Eds. M.
Eichelbaum, B. Testa, A. Somogyi, Springer Verlag, Heidelberg (2002)
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117
M.T. Stubbs, S. Reyda, F. Dullweber, M. Möller, G. Klebe, K. Stabe, D. Ullmann, H.-D. Jakubke, D. Dorsch,
W.W.K.R. Mederski and H. Wurziger
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pH-dependent Binding Modes observed in Trypsin Crystals – Lessons for Structure-based Drug Design
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ChemBioChem, 2 (2002) 246 - 249
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118
M. Böhm, G. Klebe
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Development of new hydrogen-bond descriptors and their application to Comparative Molecular Field Analysis
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J. Med. Chem. 45 (2002) 1585 - 1597
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A. Bergner, J. Günther, M. Hendlich, G. Klebe, M. Verdonk
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Use of Relibase for retrieving complex 3D interaction patterns including crystallographic packing effects
DrugDesign
Biopolymers (Nucl. Acid Sci) 61 (2002) 99-110
Research
http://dx.doi.org/10.1002/1097-0282(2001/2002)61:2<99::AID-BIP10075>3.0.CO;2-8
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120
C. Sotriffer, G. Klebe
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Identification and mapping of small-molecule binding sites in proteins: computational tools for structure-based drug
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IL Farmaco 57 (2002) 243 - 251
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https://doi.org/10.1016/S0014-827X(02)01211-9
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F. Abbate, C.T. Supuran, A. Scozzafava, P. Orioli, M.T. Stubbs, G. Klebe
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The sulfonamide group is an ideal anchor for potent human carbonic anhydrase inhibitors: Evidence from a comparative
crystallographic study
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J. Med. Chem. (2002) 45 3583-3587
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122
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Docking and Scoring Functions / Virtual Screening
in: Burger's Medicinal Chemistry and Drug Discovery, Vol. 1, Chapt. 7, pp. 281-333; Wiley, New York, 2003
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E.A. Meyer, R. Brenk, R.K. Castellano, M. Furler, G. Klebe, F. Diederich
Wirkstoffdesign
De Novo Design, Synthesis, and in Vitro Evaluation of Inhibitors for Prokaryotic tRNA-Guanine Transglycosylase (TGT):
A Dramatic Sulfur Effect on Binding Affinity
Forschung
ChemBioChem, 2 (2002) 250 - 253
Publikationen
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124
K. Reuter, S. Sandebrand, M. Hinz, E. Beck, H. Jomaa, G. Klebe, M.T.
Drittmittel
Stubbs
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Crystal structure of 1-deoxy-D-xylulose-5-phosphate reductoisomerase, a crucial enzyme in the non-mevalonate
isoprenoid biosynthetic pathway
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J. Biol. Chem., (2002) 277, 5378-5384
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125
H. Gohlke, G. Klebe
Pharm. Chemie
Approaches to the Description and Prediction of Binding Affinity of Small-Molecule Ligands to Macromolecular
Receptors (Ansätze zur Vorhersage und Beschreibung der Bindungsaffinität niedermolekularer Liganden an
makromolekulare Rezeptoren)
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Angew. Chemie, Int. Ed. Engl., (2002) 41, 2644-2676 (Angew. Chem., (2002) 114, 2764-2798)
Impressum
http://www3.interscience.wiley.com/journal/97516626/abstract
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126
D. Rauh, S. Reyda, G. Klebe and M. T. Stubbs
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Trypsin mutants for structure-based drug design: expression, refolding and crystallisation
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Biol. Chem., 2002, 383 1309-1314
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2003
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127
S. Reyda, C. Sohn, G. Klebe, K. Rall, D. Ullmann, H.-D. Jakubke, M. T. Stubbs
Textbook
Reconstructing the binding site of factor Xa in trypsin reveals ligand-induced structural plasticity
Instrumentation
J. Mol. Biol., (2003) 325 963-977
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http://dx.doi.org/10.1016/S0022-2836(02)01337-2
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128
S. Grüneberg, M.T. Stubbs, G. Klebe
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Successful Virtual Screening for Novel Inhibitors of Human Carbonic Anhydrase: Strategy and Experimental
Confirmation
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J. Med. Chem., (2002) 45 3588-3602
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http://dx.doi.org/10.1021/jm011112j
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DrugScore Meets CoMFA: Adaptation of Fields for Molecular Comparison (AFMoC) or How to Tailor Knowledge-based
Pair-Potentials to a Particular Protein
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J. Med. Chem., (2002) 45 4153-4170
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S. Schmitt, D. Kuhn and G. Klebe
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A new method to detect related function among proteins independent of sequence and fold homology
Wirkstoffdesign
J. Mol. Biol. (2002) 323, 387-406
Forschung
http://dx.doi.org/10.1016/S0022-2836(02)00811-2
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131
C. Sotriffer, H. Gohlke and G. Klebe
Ausstattung
Docking into knowledge-based potential field: A comparative evaluation of DrugScore
Drittmittel
J. Med. Chem. (2002) 45(10) 1967-1970
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T. Jung, W. Kamm, A. Breitenbach, G. Klebe, T. Kissel
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Loading the Tetanus Toxoid to Biodegradable Nanoparticles from Branched and Negatively Charged Poly(sulfobutyl-
poly(vinyl-alcohol)-g-(lactide-co-glycoide)) by Protein Absorption: A Mechanistic Study
Pharmazie
Pharm. Res. 19 (2002) 1105-13
Pharm. Chemie
http://dx.doi.org/10.1023/a:1019833822997
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G. Klebe
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From Structure to Recognition Principles: Mining in Crystal Data as a Prerequiste for Drug Design
Schering Foundation in Ernst Schering Research Foundation Workshop 42, “Small Molecule-Protein Interaction“ Eds. H.
Waldmann, M. Koppitz, p., Springer Verl. Berlin Heidelberg New York (2002)
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M. Hendlich, A. Bergner, J. Günther, G. Klebe
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Design and Development of Relibase – a Database for Comprehensive Analysis of Protein-Ligand Interactions
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J. Mol. Biol., (2003) 326 607-620
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Utilising Structural Knowledge in Drug Design Strategies – Applications Using Relibase
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J. Mol. Biol., (2003) 326 621-636
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Innovative lead discovery: From geometry to function and ligand design
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Curr. Drug Discovery, (2002) 7 27-30
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Structural and Energetic Aspects of Protein-Ligand Binding in Drug Design
in “From Genes to Drugs via Crystallography”, Ed. N. Borkakoti, Erice Crystallogr. Publ., Wilmette, IL, USA, ISBN 0-
9718823-0-4, (2002), p. 125-134
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R. Brenk, L. Naerum, U. Grädler, H.D. Gerber, G.A. Garcia, K. Reuter, M.T. Stubbs, G. Klebe
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Virtual Screening for Submicromolar Leads of TGT based on a New Unexpected Binding Mode Detected by Crystal
Structure Analysis
Wirkstoffdesign
J. Med. Chem., 46 (2003) 1133-1143
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http://dx.doi.org/10.1021/jm0209937
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139
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Structure-based Drug Design
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In Encyclopedic Reference of Genomics and Proteomics, Eds. K. Ruckpaul, D. Ganten Springer, Berlin, Heidelberg Print
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140
C. Sotriffer, M. Stahl, G. Klebe
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The Docking Problem
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In Chemoinformatics, Eds. J. Gasteiger and T. Engel, Wiley-VCH, Vol. 4, Chapt. 4.9, 1732-68
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From Structural Genomics to Drug Design: Knowledge Discovery in Crystallographic Databases to Assist Lead Discovery
and Optimization
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in Chemoinformatics, Eds. J. Gasteiger and T. Engel, Wiley-VCH, Vol. 4, Chapt. 4.10, 1769-88
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142
M. Bocola, M.T. Stubbs, C. Sotriffer, B. Hauer, T. Friedrich, K. Dittrich, G. Klebe
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Strucutral and Energetic Determinants for Enantiopreferences in Kinetic Resolution of Lipases
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Prot. Enineering, 16 (2003) 319 - 322
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http://dx.doi.org/10.1093/protein/gzg047
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Das Nadelöhr – Von der Forschung zur Entwicklung
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in Die Pharmazeutische Industrie: Einblick, Durchblick, Perspektive, Eds. D. Fischer, J. Breitenbach, Spektrum, Akad.
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C. Werner, M.T. Stubbs, L. Krauth-Siegel, G. Klebe
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The Crystal Structure of Plasmodium falciparum Glutamate Dehydrogenase. A Putative Target for Novel Antimalaria
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J. Mol. Biol., 349 (2005) 597-607
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O. Krämer, I. Hazemann, A.D. Podjarny, G. Klebe
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Virtual Screening for Inhibitors of Human Aldose Reductase
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Proteins, Structure, Function and Genetics, 55 (2004) 814-823
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146
A. Weber, A. Casini, A. Heine, D. Kuhn, C.T. Supuran, A. Scozzafava, G. Klebe
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Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib: New Pharmacological
Opportunities due to Related Binding Site Recognition
Wirkstoffdesign
J. Med. Chem., 47 (2004) 550 - 557
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http://dx.doi.org/10.1021/jm030912m
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147
R. Brenk, H-D. Gerber, J. Kittendorf, G.A. Garcia, K. Reuter, G. Klebe
Ausstattung
From Hit to Lead: De Novo Design based on Virtual Screening Hits of Inhibitors of tRNA-guanine transglycosylase, a
putative Target of Shigellosis Therapy
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Helv. Chim. Acta Vol. 86 (2003) 1435 - 1452
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R. Brenk, M.T. Stubbs, A. Heine, K. Reuter, G. Klebe
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Flexible adaptations in the structure of the tRNA modifying enzyme tRNA-guanine transglycosylase and its implications
for substrate selectivity, reaction mechanism and structure-based drug design
Pharmazie
ChemBioChem 4 (2003) 1066-77
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http://dx.doi.org/10.1002/cbic.200300644
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J. D. Kittendorf, T. Sgraja, K. Reuter, G. Klebe, G.A. Garcia
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An Essential Role for Aspartate 264 in Catalysis by tRNA-Guanine Transglycosylase from Escherichia coli
J. Biol. Chem. 278 (2003) 42369 - 42376
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C. Grimm, A. Evers, M. Brock, C. Maerker, G. Klebe, W. Buckel, K. Reuter
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Crystal Structure of 2-Methylisocitrate Lyase (PrpB) from Eschrichia coli and Modelling of ist Ligand Bound Active
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J. Mol. Biol. (2003) 328, 609-621
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151
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ZZ made EZ: Influence of inhibitor configuration on enzyme selectivity
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J. Mol. Biol. (2003) 330, 761-770
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K. Kettler, J. Sakowski, K. Silber, I. Sattler, G. Klebe, M. Schlitzer
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Non-thiol Farnesyltransferase Inhibors: N-(4-Acylamino-3-benzuoylphenyl)-3-[5-(4-nitrophenyl)-2-furyl]acrylic Acid
Amides
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Bioorganic & Medicinal Chemistry 11 (2003)1521-1530
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J. Boström, M. Böhm, K. Gundertofte, G. Klebe
A 3 D QSAR Study on a Set of Depamine D4 Receptor Antagonists
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J. Chem. Inf. Comput. Sci, 43 (2003) 1020-1027
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http://dx.doi.org/10.1021/ci034004+
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Neue Leitstrukturen für die Arzneimittelentwicklung aus dem Computer
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Bioforum 10 (2003) 614-616
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155
A. Evers, H. Gohlke, G. Klebe
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Ligand-supported Homology Modelling of Protein Binding Sites using Knowledge-based potentials
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J. Mol. Biol., 334 (2003) 327 - 345
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D. Rauh, G. Klebe, M.T. Stubbs
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Understanding protein-ligand interactions: The price of protein flexibility
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J. Mol. Biol., 335 (2003) 1325-1341
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157
R. Brenk, E. Meyer, K. Reuter, M.T. Stubbs, G.A. Garcia, F. Diederich, G. Klebe
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Crystallographic study of inhibitors of tRNA-guanine transglycosylase suggests a new structure-based pharmacophore for
virtual screening
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J. Mol. Biol., 338 (2004) 55-75
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C. Sotriffer, O. Krämer, G. Klebe
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Probing flexibility and induced-fit phenomena in aldose reductase by comparative crystal structure analysis and molecular
dynamics simulations
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Proteins, Structure, Function and Genetics, 56 (2004)52 - 66
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Strategies for the Design of Inhibitors of Aldose Reductase, an Enzyme showing Pronounced Induced-Fit Adaptations
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Cell. Mol. Life Sci., 61 (2004) 783-793
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J. Antel, A. Weber, C.A. Sotriffer, G. Klebe
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Multiple binding modes observed in X-ray structures of carbonic anhydrase-inhibitor complexes and elsewhere:
Consequences for Structure-Based Drug Design, in
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Carbonic Anhydrase: Its Inhibitors and Activators, Eds. C.T. Supuran A. Scozzafava, J. Conway crc Enzyme Inhibitors
Sieries, CRC Press, Boca Raton, London, New York, Washington DC, p 45-65
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A. Weber, M. Böhm, C. T. Supuran, A. Scozzafava, C. A. Sotriffer, G.Klebe
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3D QSAR Selectivity Analyses of Carbonic Anhydrase Inhibitors: Insights for the Design of Isozyme Selective Inhibitors
Prof. Klebe
J. Chem. Inf. Model., 46 (2006) 2737-2760
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http://dx.doi.org/10.1021/ci600298r
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162
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Virtual Screening: Scope and Limitations
Lehrbuch
In Virtual Screening in Drug Discovery, Eds. J. Alvarez, B. Shoichet, CRC Press, Boca Raton, FL, USA, chapt. 1, p. 3- 24
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https://www.routledge.com/Virtual-Screening-in-Drug-Discovery/Alvarez-Shoichet/p/book/9780367393182
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163
A. Mitsch, P. Wißner, K. Silber, P. Haebel, I. Sattler, G. Klebe, M. Schlitzer
Stellenangebot
Non-thiol Farnesyltransferase Inhibitors: N-(4-tolylacetylamino-3-benzoylphenyl)-3-arylfurylacrylic acid amides
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Bioorg. Med. Chem., 12 (2004) 4585-4600
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164
N. Weskamp, D. Kuhn, E. Hüllermeier, G. Klebe
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Efficient Similarity Search in Protein Structure Databases: Improving Clique Detection through Clique Hashing
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Bioinformatics 20 (2004) 1522-1526
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http://dx.doi.org/10.1093/bioinformatics/bth113
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Ligand-supported homology modelling of G-Protein Coupled Receptor sites: Models sufficient for successful Virtual
Screening
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Angew. Chem. Int. Ed., 43 (2004) 248-251, Angew. Chem., 116 (2004) 250-253 http://dx.doi.org/10.1002/anie.200352776
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Differences in Binding of Stereoisomers to Protein Active Sites
Publications
In Supramolecular Structure and Function 8, Ed. Greta Pifat-Mrzljak, Kluwer Academic/Plenum Pub., New York, U.S.A.,
2004, p31-53
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J. Wiesner, K. Kettler, J. Sakowski, R. Ortmann, A.M. Katzin, E.A. Kimura, K. Silber, G. Klebe, H. Jomaa, M.
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Farnesyltransferase Inhibitors Inhibit the Growth of Malaria Parasites In Vitro and In Vivo
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Angew. Chem. Int. Ed., 43 (2004) 251-254, Angew. Chem., 116 (2004) 254-257 http://dx.doi.org/10.1002/anie.200351169
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Successful Virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported
homology model
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J. Med. Chem. 47 (2004) 5381-5392
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http://dx.doi.org/10.1021/jm0311487
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169
K. Silber, Philipp Heitler, Thomas Kurz, G. Klebe
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AFMoC enhances predictivity of CoMFA: A Case Study with DOXP-reductoisomerase
J. Med. Chem., 48 (2005) 3547-3563
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170
E.A. Meyer, M. Furler, F. Diederich, R. Brenk, G. Klebe
Wirkstoffdesign
Synthesis and In Vitro Evaluation of 2-aminoquinazolin-4(3H)-one-based Inhibitors for tRNA-Guanine Transglycosylase
(TGT)
Forschung
Helv. Chim. Acta 87 (2004) 1333-1356
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http://dx.doi.org/10.1002/hlca.200490122
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171
P. Ferrara, H. Gohlke, D.J.. Price, G. Klebe, C. L. Brooks III
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Assessing Scoring Functions for Protein-Ligand Interactions
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J. Med. Chem. 47 (2004) 3032-3047
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http://dx.doi.org/10.1021/jm030489h
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Neue Leitstrukturen aus dem Computer
Pharm. Chemie
Biospektrum 3(2004) 266-268
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173
G. Klebe
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New Leads out of the Computer
Screening - Trends in Drug Discovery 5 (2004) 18-20
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174
K. Kettler, J. Wiesner, K. Silber, P. Haebel, R. Ortmann, I. Sattler, H.-M. Dahse, H. Jomaa, G. Klebe, M. Schlitzer
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Non-thiol farnesyltransferase inhibitors: N-(4-aminoacylamino-3-benzoylphenyl)-3-[5-(4-nitrophenyl)-2 furyl]acrylic acid
amides and their antimalarial activity
DrugDesign
Europ. J. Med. Chem. 40 (2005) 93-101
Research
http://dx.doi.org/10.1016/j.ejmech.2004.09.019
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175
N. Weskamp, E. Hüllermeier, D. Kuhn, G. Klebe
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Graph Alignment: Robust Data Mining on Structured Objects
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IEEE ACM T COMPUT BI 4 (2007) 310-320
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http://dx.doi.org/10.1109/TCBB.2007.358301
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T. Sgraja, J. Ulschmid, K. Becker, S. Schneuwly, G. Klebe, K. Reuter, A. Heine
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Structural insights into the neuroprotective acting carbonyl reductase Sniffer of Drosophila melanogaster
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J. Mol. Biol. 342 (2004) 1613-1624
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http://dx.doi.org/10.1016/j.jmb.2004.08.020
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Lead Identification in Post-genomics: Computers as a Complementary Alternative
Drug Discov. Today, 3 (2004) 225-230
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http://dx.doi.org/10.1016/j.ddtec.2004
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178
N. Weskamp, E. Hüllermeier, D. Kuhn, G. Klebe
Wirkstoffdesign
Graph Alignments: A New Concept to Detect Conserved Regions in Protein Active Sites
Forschung
In: Robert Giegerich, Jens Stoye (eds.) Proceedings of the German Conference on Bioinformatics 2004 (GCB 2004,
October 4-6, 2004, Bielefeld, Germany), pages 131-140. Lecture Notes in Informatics, Gesellschaft für Informatik, Bonn,
2004.
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ISBN: 3-88579-382-2
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B. Stengl, K. Reuter, G. Klebe
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Mechanism and substrate specificity of tRNA - guanine transglycosylases (TGTs): tRNA modifying enzymes from three
three different kingdoms of life seem to share a common mechanism
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ChemBioChem 6, (2005) 1-15
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E. Specker, J. Boettcher, H. Lilie, A. Heine, A. Schoop, G. Mueller, N. Griebenow, G. Klebe
Pharm. Chemie
An Old Target Revisited: Two New Priviledged Skeletons And An Unexpected Novel Binding Mode For HIV-Protease
Inhibitors
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Angew. Chemie, Int. Ed. Engl, 44 (2005) 3140-3144, Angew. Chem. 117 (2005) 3200-3204
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http://dx.doi.org/10.1002/anie.200462643
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Comparison of Substructural Epitopes in Enzyme Active Sites using Self-organizing Maps
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J. Comput.-Aided Mol. Design, 18 (2004) 697-708
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182
W. Diederich, A. Heine, P. Haebel, K. Reuter, C. Sotriffer, G. Klebe
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Struktur-basierte Arzneistoffsuche und Synthese: neue Konzepte schneller ans Ziel zu kommen
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Laborpraxis 11 (2004) 24-26
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2005
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183
E. Specker, J. Boettcher, H. Lilie, A. Heine, A. Schoop, G. Mueller, N. Griebenow, G. Klebe
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Hydroxyethylenesulfones a as a New Scaffold to Address Aspartic Proteases: Design, Synthesis and Structural
Characterization
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http://dx.doi.org/10.1021/jm050224y
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E Specker, J. Böttcher, S. Brass, A. Heine, H. Lilie, A. Schoop, G. Müller, N. Griebenow, G. Klebe
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Unexpected Novel Binding Mode of Pyrrolidine-Based Aspartyl Protease Inhibitors: Design, Synthesis and Crystal
Structure in Complex with HIV Protease
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ChemMedChem 1 (2006) 106 – 117
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Prof. Klebe
Knowledge-based Scoring Function for Virtual Screening Derived from Small Molecule Crystal Data with Superior
Retrieval Rate and Predictive Power
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J. Med. Chem., 48 (2005) 6296-6303
Wirkstoffdesign
http://dx.doi.org/10.1021/jm050436v
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186
D. Kuhn, N. Weskamp, E. Hüllermeier, G. Klebe
Lehrbuch
Functional Classification of Protein Kinase Binding Sites using Cavbase
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ChemMedChem 2 (2007) 1432 – 1447
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http://dx.doi.org/10.1002/cmdc.200700075
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187
O. Koch, M. Bocola, G. Klebe
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Cooperative Effects in Hydrogen-bonding of Protein Secondary Structure Elements: A Systematic Analysis of Crystal
Data using Secbase
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Proteins, Structure, Function and Genetics, 61 (2005) 310-317
Pharmazie
http://dx.doi.org/10.1002/prot.20613
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188
R. Schiffmann, A. Heine, G. Klebe, C.D.P. Klein
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Metal Ions as Cofactors for the Binding of Inhibitors to Methionine Aminopeptidase: A Critical View of the Relevance of
In-Vitro Metalloenzyme Assays
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Angew. Chem., Int Ed. Engl. 44 (2005) 3620-3623 Angew. Chem. 117 (2005) 3686-3689
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T. Petrova, H. Steuber, I. Hazemann, A. Cousido-Siah, A. Mitschler, R. Chung, M. Oka, G. Klebe, O. El-Kabbani,
A. Joachimiak, A. Podjarny
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Factorizing Selectivity Determinants of Inhibitor Binding toward Aldose and Aldehyde Reductases: Structural and
Thermodynamic Properties of the Aldose Reductase Mutant Leu300Pro-Fidarestat Complex
DrugDesign
J. Med. Chem., 48, (2005) 5659-5665
Research
http://dx.doi.org/10.1021/jm050424+
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190
M. I. Esteva, K. Kettler, C. Maidana, L. Fichera, A. M. Ruiz, E. J. Bontempi, B. Andersson, H.-M. Dahse, P.
Haebel, R. Ortmann, G. Klebe, M. Schlitzer
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Benzophenone-Based Farnesyltransferase Inhibitors with High Activity against Trypanosoma cruzi
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J. Med. Chem., 48 (2005) 7186–7191
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http://dx.doi.org/10.1021/jm050456x
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191
C. Peifer, T. Stoiber, E. Unger, F. Totzke, C. Schächtele, R. Brenk, G. Klebe, D. Schollmeyer, G. Dannhardt
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Design, Synthesis and Biological Evaluation of 3,4-Bisarylmaleimides as Angiogenesis Inhibitors
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J. Med. Chem. 49 (2006) 1271 - 1281
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192
E. Specker, J. Boettcher, S. Brass, H. Lilie, A. Heine, A. Schoop, G. Mueller, N. Griebenow, G. Klebe
Unexpected Novel Binding Mode of Pyrrolidine-based Aspartyl Protease Inhibitors: Design, Synthesis and Crystal
Structure with HIV Protease
Startseite
ChemMedChem, 1 (2006) 106-117
Prof. Klebe
http://dx.doi.org/10.1002/cmdc.200500008
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193
R. Brenk, G. Klebe
Forschung
“Hot Spot” Analysis of Protein-binding Sites as a Prerequisite for Structure-based Virtual Screening and Lead
Optimization
Publikationen
in Pharmacophores and Pharmacophore Searches, Eds. T.Langer, / R. D. Hoffmann, Vol. 32 in the series ‘Methods and
Principles in Medicinal Chemistry’ by Mannhold, R. / Kubinyi, H. / Folkers, G. Wiley-VCH (2006)
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194
H. Steuber, M. Zentgraf , A. Podjarny, A. Heine, G. Klebe
Drittmittel
High Resolution Crystal Structure of Aldose Reductase Complexed with the Novel Sulfonyl-Pyridazinone Inhibitor
Exhibiting an Alternative Active Site Anchoring Group
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J. Mol. Biol., 356 (2006) 45-56
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S. Weik, T. Luksch, A. Evers, J. Böttcher, C.A. Sotriffer, A. Hasilik, H.-G. Löffler, G. Klebe, J. Rademann
Pharmazie
The Potential of P1 Site Alterations in Peptidomimetic Protease Inhibitors as Suggested by Virtual Screening and Explored
by the Use of C C-Coupling Reagents
Pharm. Chemie
ChemMedChem 1 (2006) 445-457
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196
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A Simple Protocol to Estimate Protein Binding Affinity Differences for Enantiomers without Prior Resolution of
Racemates
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Angew. Chem, 118 (2006) 1000-1004, Angew. Int. Ed. Engl. 45 (2006) 985-989
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P. Block, C.A. Sotriffer, I. Dramburg, G. Klebe
Research
AffinDB: A freely accessible database of affinities for protein-ligand complexes from the PDB
Publications
Nuleic Acids Research, 34 (2006) D522-526
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http://dx.doi.org/10.1093/nar/gkj039
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198
H. Steuber, M. Zentgraf, C. Gerlach, C.A. Sotriffer, A.Heine, G. Klebe
Conferences
Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals
Treated under varying Conditions
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J. Mol. Biol. 363 (2006) 174–187
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199
P.Czodrowski, I. Dramburg, C.A. Sotriffer, G. Klebe
Pharm. Chemist
Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in
protein–ligand complexes
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Proteins, Structure, Functions and Bioinformatics, 65 (2006) 424-437
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P. Block, J. Paern, E. Hüllermeier, P. Sanschagrin, C.A. Sotriffer, G. Klebe
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Physicochemical Descriptors to Discriminate Protein-Protein Interactions in Permanent and Transient Complexes by
Means of Machine Learning Algorithms
Prof. Klebe
Proteins, Structure, Functions and Bioinformatics, 65 (2006) 607-622
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http://dx.doi.org/10.1002/prot.21104
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201
G. Klebe
Publikationen
Virtual Ligand Screening: Strategies, Perspectives, and Limitations
Lehrbuch
Drug Discovery Today, 11 (2006) 580-594
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http://dx.doi.org/10.1016/j.drudis.2006.05.012
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202
S. I. Al-Gharabli, S.T. Ali Shah, S. Weik, M.F. Schmidt, J.R. Mesters, D. Kuhn, G. Klebe, R. Hilgenfeld, J.
Rademann
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An Efficient Method for the Synthesis of Peptide Aldehyde libraries Employed in the Discovery of Reversible SARS
Corona Virus Main Protease (SARS-CoV Mpro) Inhibitors
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ChemBioChem, 7 (2006), 1–9
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203
D. Kuhn, N. Weskamp, S. Schmitt, E. Hüllermeier, G. Klebe
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From the Similarity Analysis of Protein Cavities to the Functional Classification of Protein Families Using Cavbase
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J. Mol. Biol., 359 (2006) 1023-1044
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204
E. A. Meyer, N. Donati, M. Guillot, B. Schweizer, F. Diederich, B. Stengl, R. Brenk, K. Reuter, G. Klebe
Prof. Klebe
Synthesis, biological evaluation, and crystallographic studies of extended guanine-based (lin-benzoguanine) inhibitors for
tRNA-guanine transglycosylase (TGT)
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Helv. Chim. Acta, 89, (2006) 573-597
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2007
Textbook
205
P. Block, N. Weskamp, A. Wolf, G. Klebe
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Strategies to Search and Design Stabilizers of Protein-Protein Interactions: A Feasibility Study
Funding
Proteins, Structure, Functions and Bioinformatics, 68 (2007) 170-186
Conferences
http://dx.doi.org/10.1002/prot.21296
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A. Di Fenza, A. Heine, M.T. Stubbs, U. Koert, G. Klebe
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Understanding binding selectivity towards trypsin and factor Xa: the role of aromatic interactions
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ChemMedChem 2 (2007) 297-308
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207
H. Steuber, M. Zentgraf, C. La Motta, S. Sartini, A. Heine, G. Klebe
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Evidence for a Novel Binding Site Conformer of Aldose Reductase in Ligand-bound State
J. Mol. Biol. 369 (2007) 186-197
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208
A. Hillebrecht, C.T. Supuran, G. Klebe
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Integrated Approach Using Protein and Ligand Information to Analyze Affinity and Selectivity Determining Features of
Carbonic Anhydrase Isozymes
Forschung
ChemMedChem 1 (2006) 839 – 853
Publikationen
http://dx.doi.org/10.1002/cmdc.200600083
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209
H. Steuber, P. Czodrowski, C. A. Sotriffer, G. Klebe
Drittmittel
Tracing Changes in Protonation: A Prerequisite to Factorize Thermodynamic Data of Inhibitor Binding to Aldose
Reductase
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J. Mol. Biol. 373 (2007) 1305 – 1320
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C. Grimm, R. Ficner, T. Sgraja, P. Haebel, G. Klebe, K. Reuter
Pharmazie
Crystal structure of Bacillus subtilis S-adenosylmethionine:tRNA ribosyltransferase-isomerase
Pharm. Chemie
Biochemical and Biophysical Research Communications 351 (2006) 695–701
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211
N. Tidten, B. Stengl, A. Heine, G. Garcia, G. Klebe, K. Reuter
Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the
Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
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J. Mol. Biol., 374 (2007) 7864-776
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B. Stengl, E. A. Meyer, A. Heine, R. Brenk, F. Diederich, G. Klebe
Research
Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel
pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
Publications
J. Mol. Biol., 370 (2007) 492 - 511
Textbook
http://dx.doi.org/10.1016/j.jmb.2007.04.008
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213
M. Zentgraf, H. Steuber, C. Koch, C. La Motta, S. Sartini, C. A. Sotriffer, G. Klebe
Conferences
How Reliable are Current Docking Approaches for Structure-based Drug Design? – Lessons from Aldose Reductase
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Angew. Chemie 119 (2007) 3645-3649, Angew. Int. Ed. Engl. 46 (2007) 3575-3578
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214
P. Czodrowski, C. A. Sotriffer, G. Klebe
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Protonation changes upon ligand binding to trypsin and thrombin:
Structural interpretation based on pKa calculations and ITC experiments
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J. Mol. Biol., 367(2007) 1347-1356
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215
N. Weskamp, G. Klebe, E. Hüllermeyer
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Wissensentdeckung in strukturbasierten Daten: Graph Alignment zur Analyse von Proteinstrukturen
Prof. Klebe
Magdeburger Wissenschaftsjournal, 1-2 (2006) 42-50
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216
O. Azim-Zadeh, A. Hillebrecht, U. Linne, M.A. Marahiel, G. Klebe, K. Lingelbach, J. Nyalwidhe
Forschung
The use of biotin derivatives to probe protein structure and conformational changes
Publikationen
J. Biol. Chem. 282 (2007) 21609–21617
Lehrbuch
http://dx.doi.org/10.1074/jbc.M610921200
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217
C. Gerlach, M. Münzel, B. Baum, H.D. Gerber, T. Craan, W. E. Diederich, G. Klebe
Tagungen
KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small molecule chemical probes
to test protein binding
Stellenangebot
Angewandte Chemie, 119 (2007) 9265-9269, Angew. Chem. Int. Ed. Engl. 46 (2007) 9105-9109
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218
H. Steuber, A. Heine, G. Klebe
Pharm. Chemie
Structural and thermodynamic characterization of Aldose Reductase inhibitors reveals a nitro substituent as strong
enthalpic contributor to ligand affinity
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J. Mol. Biol. 368 (2007) 618-638
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http://dx.doi.org/10.1016/j.jmb.2006.12.004
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219
R. Ortmann, J. Wiesner, K. Silber, G. Klebe, H. Jomaa, M. Schlitzer
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Novel deoxyxylulosephosphate-reductoisomerase inhibitors: fosmidomycin derivatives with spacious acyl residues
Prof. Klebe
Arch Pharm (Weinheim). 340 (9) (2007) 483-490
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http://dx.doi.org/10.1002/ardp.200700149
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220
P. Czodrowski, C.A. Sotriffer, G. Klebe
Publications
Atypical protonation states in the active site of HIV-1 protease: A computational study
Textbook
J. Chem. Inf. Model. 47(2007) 1590-1598
Instrumentation
http://dx.doi.org/10.1021/ci9004805
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221
B. Stengl, G. Klebe
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Novel Leads for Selective Antibiotics against Shigellosis by Virtual Screening, Crystallography and Synthesis
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Virtual Ligand Screening: A Method to Discover New Drug Leads
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223
C. Gerlach, M. Smolinski, H. Steuber, C. A. Sotriffer, A. Heine, D. Hangauer, G. Klebe
Startseite
Thermodynamic inhibition profile of a cyclopentyl- and a cyclohexyl derivative towards thrombin: The same, but for
deviating reasons
Prof. Klebe
Angewandte Chemie, 119 (2007) 8664-8667, Angew. Chem. Int. Ed., 46 (2007) 8511–8514
Mitarbeiter
http://dx.doi.org/10.1002/anie.200701169
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224
K. Köhler, A. Hillebrecht, A. Innocenti, A. Heine, C. T. Supuran, G. Klebe
Publikationen
Saccharin, a Potent Inhibitor of Carbonic Anhydrases: An Explanation for its Metallic Aftertaste?
Lehrbuch
Angew. Chemie 119 (2007) 7841-7843, Angew. Chem., Int. Ed. Engl. 46 (2007) 7697-7699
Ausstattung
http://dx.doi.org/10.1002/anie.200701189
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225
T. Dolinsky, P. Czodrowski, H. Li, J.E. Nielsen, J.H. Jensen, G. Klebe, N. Baker
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PDB2PQR: Expanding and upgrading automated preparation of biomolecular structures for molecular simulations
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Nuleic Acids Research, 35 (2007) W522-525
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http://dx.doi.org/10.1093/nar/gkm276
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226
S. Hörtner, T. Ritschel, B. Stengl, Ch. Kramer, G. Klebe, F. Diederich
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Potent inhibitors of tRNA-guanine transglycosylase, an enzyme linked to the pathogenicity of the Shigella bacterium:
charge-assisted hydrogen bonding
Impressum
Angewandte Chemie, 119 (2007) 8414-8417, Angew. Chem. Int. Ed. 46 (2007) 8266 –8269
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227
K. Kupas, A. Ultsch, G. Klebe
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Large scale analysis of protein-binding cavities using self-organizing maps and wavelet-based surface patches to describe
functional properties, selectivity discrimination, and putative cross-reactivity
DrugDesign
Proteins 71 (2008) 1288-1306
Research
http://dx.doi.org/10.1002/prot.21823
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Textbook
228
H. Steuber, A. Heine, A. Podjarny, G. Klebe
Instrumentation
Merging the Binding Sites of Aldose and Aldehyde Reductase for Detection of Inhibitor Selectivity-determining Features
Funding
J. Mol. Biol., 379 (2008) 991-1016
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http://dx.doi.org/10.1016/j.jmb.2008.03.063
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229
C. A. Sotriffer, P. Sanschagrin, H. Matter, G. Klebe
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SFCscore: Scoring functions for affinity prediction of protein-ligand complexes
Pharmacy
Proteins, Structure, Functions and Bioinformatics, 73 (2008) 395-419
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http://dx.doi.org/10.1002/prot.22058
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230
A. Hillebrecht, G. Klebe
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Use of 3D QSAR Models for Database Screening: A Feasibility Study
J. Chem. Inf. Model. 48 (2008) 384-396
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http://dx.doi.org/10.1021/ci7002945
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231
T. Luksch, N.-S. Chan, S. Brass, C. A. Sotriffer, G. Klebe, W. E. Diederich
Wirkstoffdesign
Computer-Aided Design and Synthesis of non-peptidic Plasmepsin II and IV inhibitors
Forschung
ChemMedChem, 3 (2008) 1322 - 1336
Publikationen
http://dx.doi.org/10.1002/cmdc.200700270
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232
A. Blum, J. Böttcher, A. Heine, G. Klebe, W. E. Diederich
Drittmittel
Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold
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J. Med. Chem., 51 (2008) 2078 - 2087
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http://dx.doi.org/10.1021/jm701142s
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J. Böttcher, A. Blum, A. Heine, W.E. Diederich, G. Klebe
Pharmazie
Structural and Kinetic Analysis of Pyrrolidine based Inhibitors Showing no Susceptibility towards the Crucial Ile84Val
Mutation of HIV-1 Protease
Pharm. Chemie
J. Mol. Biol. 383 (2008) 347-357
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234
J. Böttcher, A. Blum, S. Dörr, A. Heine, W.E. Diederich, G. Klebe
Targeting the Open Flap Conformation of HIV-1 Protease with Pyrrolidine-based Inhibitors
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ChemMedChem, 3 (2008) 1337-1344
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http://dx.doi.org/10.1002/cmdc.200800113
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A Blum, J. Böttcher, B. Sammet, T. Luksch, A. Heine, G. Klebe, W.E. Diederich
Research
Achiral Oligoamines as Versatile Tool for the Development of Aspartic Protease Inhibitors
Publications
Bioorganic & Medicinal Chemistry 16 (2008) 8574–8586
Textbook
http://dx.doi.org/10.1016/j.bmc.2008.08.012
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236
J. Perruchon, R. Ortmann, M. Altenkämper, K. Silber, J. Wiesner, H. Jomaa, G. Klebe, M. Schlitzer
Conferences
Studies Addressing the Importance of Charge in the Binding of Fosmidomycin-Like Molecules to
Deoxyxylulosephosphate Reductoisomerase
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ChemMedChem, 3 (2008) 1232-1241
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237
K. Kohring, J. Wiesner, M. Altenkämper, J. Sakowski, K. Silber, A. Hillebrecht, P. Haebel, H.-M. Dahse, R.
Ortmann, H. Jomaa, G. Klebe, M. Schlitzer
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Development of Benzophenone-Based Farnesyltransferase Inhibitors as Novel Antimalarials
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ChemMedChem, 3 (2008) 1217-1231
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http://dx.doi.org/10.1002/cmdc.200800043
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238
P. Pfeffer, G. Neudert, L. Englert, T. Ritschel, B. Baum, G. Klebe
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DrugScore: Profiling Protein-Ligand Interactions using Fingerprint Simplicity paired with Knowledge-Based Potential
Fields
Prof. Klebe
Chem Cent J, 2 (Suppl I) (2008) 16
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2009
Publikationen
239
N. Weskamp, E. Hüllermeier, G. Klebe
Lehrbuch
Merging chemical and biological space: Structural Mapping of Enzyme Binding Pocket Space
Ausstattung
Proteins, Structure, Functions and Bioinformatics, 76 (2009) 317-330
Drittmittel
http://dx.doi.org/10.1002/prot.22345
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240
O. Koch, G. Klebe
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Turns revisited: A uniform and comprehensive classification of normal, open and reverse turn families minimizing
unassigned random chain portions.
Abiturienten
Proteins, Structure, Functions and Bioinformatics, 74 (2009) 353-367
Pharmazie
http://dx.doi.org/10.1002/prot.22185
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241
M. Meissner, O. Koch, G. Klebe, G. Schneider
Impressum
Prediction of Turn Types in Protein Structure by Machine-Learning Classifiers
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Proteins, Structure, Functions and Bioinformatics, 74 (2009) 344-352
http://dx.doi.org/10.1002/prot.22164
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242
M. Eisenmann, H. Steuber, M. Zentgraf, M. Altenkämper, R. Ortmann, J. Perruchon, G. Klebe, M. Schlitzer
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Structure-based Optimization of Aldose Reductase Inhibitors originating from Virtual Screening
DrugDesign
ChemMedChem, 4 (2009) 809-819
Research
http://dx.doi.org/10.1002/cmdc.200800410
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243
T. Ritschel, S. Hoertner, A. Heine, F. Diederich, G. Klebe
Instrumentation
Crystal structure analysis and in-silico pKa calculations suggest strong pKa shifts of ligands as driving force for high
affinity binding to TGT
Funding
ChemBioChem, 10 (2009) 716-727
Conferences
http://dx.doi.org/10.1002/cbic.200800782
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244
B. Baum, C. Gerlach, A. Heine, D. Hangauer, G. Klebe
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More than a simple lipophilic contact: A detailed thermodynamic analysis of nonbasic residues in the S1-pocket of
Thrombin
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J. Mol. Biol., 390 (2009) 56-69
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http://dx.doi.org/10.1016/j.jmb.2009.04.051
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245
N. L. Ramsden, L. Buetow, A. Dawson, L. A. Kemp, V. Ulaganathan, R. Brenk, G. Klebe, W. N. Hunter
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A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for
antimicrobial therapy
J. Med. Chem., 52 (2009) 2531-2542
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http://dx.doi.org/10.1021/jm801475n
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246
O. Koch, J. Cole, P. Block, G. Klebe
Wirkstoffdesign
Secbase: Database Module to Retrieve Secondary Structure Elements with Ligand Binding Motifs
Forschung
J. Chem. Inf. Model., 49 (10) (2009) 2388–2402
Publikationen
http://pubs.acs.org/doi/abs/10.1021/ci900202d
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247
G. Klebe
Drittmittel
Wirkstoffdesign, - Entwurf und Wirkung von Arzneistoffen - Lehrbuch
Tagungen
Spektrum- Akadem. Verlag, 2. Auflage, April 2009
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https://www.springer.com/gp/book/9783827422132#otherversion=9783827420466
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248
B. Baum, L. Muley, A. Heine, M. Smolinski, D. Hangauer, G. Klebe
Pharmazie
Think twice: Understanding the high potency of bis-phenyl methane inhibitors of thrombin
Pharm. Chemie
J. Mol. Biol., 391 (2009) 552-64
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http://dx.doi.org/10.1016/j.jmb.2009.06.016
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249
T. Fober, M. Mernberger, G. Klebe, E. Hüllermeier
Evolutionary construction of multiple graph alignments for the structural analysis of biomolecules
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Bioinformatics, 16 (2009) 2110-2117
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http://dx.doi.org/10.1093/bioinformatics/btp144
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250
P. C. Kohler, T. Ritschel, W. B. Schweizer, G. Klebe, F. Diederich
Research
High-Affinity Inhibitors of tRNA–Guanine Transglycosylase Replacing the Function of a Structural Water Cluster
Publications
Chem. Eur. J., 15 (2009) 10809–10817
Textbook
http://dx.doi.org/10.1002/chem.200901270
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251
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Conferences
The Foundations of Protein-Ligand Interaction
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In “From Molecules to Medicines”, Eds. J. L. Sussman, P. Spadon, Springer Dordrecht, (2009) 79-102
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Structure-based Design of tRNA-Guanine Transglycosylase Inhibitors
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In “From Molecules to Medicines”, Eds. J. L. Sussman, P. Spadon, Springer Dordrecht, (2009) 103-120
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253
T. Ritschel, C. Atmanene, K. Reuter, A. Van Dorsselaer, S. Sanglier-Cianferani, G. Klebe
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An integrative approach combining noncovalent mass spectrometry, enzyme kinetics and X-ray crystallography to
decipher Tgt protein-protein and protein-RNA interaction
J. Mol. Biol., 393 (2009) 833–847
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http://dx.doi.org/10.1016/j.jmb.2009.07.040
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254
T. Ritschel, P. C. Kohler, G. Neudert, A. Heine, F. Diederich, G. Klebe
Wirkstoffdesign
How to Replace the Residual Solvation Shell of Polar Active-site Residues to Achieve Nanomolar Inhibition of tRNA-
guanine transglycosylase
Forschung
ChemMedChem, 4 (12) (2009) 2012-2023
Publikationen
http://dx.doi.org/10.1002/cmdc.200900343
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255
H. Fan, J. J. Irwin, B. M. Webb, G. Klebe, B. K. Shoichet, A. Sali
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Molecular Docking Screens Using Comparative Models of Proteins
Tagungen
J. Chem. Inf. Model., 49 (11) (2009) 2512–2527
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http://dx.doi.org/10.1021/ci9003706
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2010
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256
J. E. Ladbury, G. Klebe, E. Freire
Pharm. Chemie
Adding Calorimetric Data to Decision Making in Drug Development: A Hot Tip!
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Nat. Rev. Drug Discov., 9 (1) (2010) 23-27
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http://dx.doi.org/10.1038/nrd3054
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257
N. Decher, A. K. Streit, M. Rapedius, M. F. Netter, S. Marzian, P. Ehling, G. Schlichthörl, T. Craan, V. Reinigunta,
A. Köhler, R. C. Dodel, R. Navarro-Pollanco, R. Preisig-Müller, G. Klebe, T. Budde, T. Baukrwoitz, J. Daut
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RNA editing modulates the binding of drugs and highly unsaturated fatty acids to the open pore of Kv potassium channels
Prof. Klebe
The EMBO J., 29 (2010) 2101-2113
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http://dx.doi.org/10./emboj.2010.88
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258
T. Luksch, A. Blum, W. E. Diederich, C. A. Sotriffer, G. Klebe
Publications
Pyrrolidine Derivatives as Plasmepsin Inhibitors: Binding Mode Analysis Assisted by Molecular Dynamics Simulations of
a Highly Flexible Protein
Textbook
ChemMedChem, 5 (2010) 443-454
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http://dx.doi.org/10.1002/cmdc.200900452
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Conferences
259
B. Baum, L. Muley, M. Smolinski, A. Heine, D. Hangauer, G. Klebe
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Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and
isothermal titration
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J. Mol. Biol., 397 (4) (2010) 1042-1054
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L. Englert, K. Silber, H. Steuber, S. Brass, B. Over, H.-D. Gerber, A. Heine, W. E. Diederich, G. Klebe
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Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition
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Structure and Substrate Docking of a Hydroxy-(phenyl)pyruvate Reductase from the Higher Plant Coleus blumei Benth
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Acta Cryst., D66 (2010) 593-603
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262
L. Muley, B. Baum, M. Smolinski, M. Freindorf, A. Heine, G. Klebe, D. G. Hangauer
Lehrbuch
Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling and
Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors
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J. Med. Chem., 53 (5) (2010) 2126-2135
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P. Pfeffer, T. Fober, E. Hüllermeier, G. Klebe
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GARLig: A Fully Automated Tool for Subset Selection of Large Fragment Spaces via a Self-Adaptive Genetic Algorithm
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J. Chem. Inf. Model., 50 (9) (2010) 1644-1659
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L. Englert, A. Biela, M. Zayed, A. Heine, D. Hangauer, G. Klebe
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Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: Binding of
phosphonamidate to the S1’-pocket of thermolysin Biochimica et Biophysica Acta, General Subjects, 1800 (11) (2010)
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Two solutions for the same problem: Multiple Binding Modes of Pyrrolidine-based HIV-1 Protease Inhibitors
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Congeneric but still distinct: How closely related trypsin ligands exhibit different thermodynamic and structural properties
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SEGA: Semi-Global Graph Alignment for Structure-Based Protein Comparison
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IEEE/ACM Trans Comput Biol Bioinform, Vol 8 No. 5 (2011) 1330-1343
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J. Schulze Wischeler, Dong Sun, N. U. Sandner, U. Linne, A. Heine, U. Koert, G. Klebe
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Stereo- and Regioselective Tethered Azide/Alkyne Cycloadditions in Carbonic Anhydrase II Monitored by
Crystallography and Mass Spectrometry
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Experimental and Computational Active Site Mapping as a Starting Point to Fragment-based Lead Discovery
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ChemMedChem, 7 (2) (2012) 248-261
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270
J.-M. Rondeau, G. Klebe, A. Podjarny
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Ligand Binding: The Crystallographic Approach, Chapt. 3
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in ”Biophysical Approaches Determining Ligand Binding to Biomolecular Targets: Detection, Measurement and
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Introduction of an Artificial Cu Binding Site at the Surface of CA II: Pitfalls of Rational Design Finally Scooped by
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Current Chemical Biology, 5 (2011) 1-8
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J. Schulze Wischeler, A. Innocenti, D. Vullo, A. Agrawal, S. M. Cohen, A. Heine, C. T. Supuran, G. Klebe
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Bidentate Zinc Chelators for alpha-Carbonic Anhydrases that Produce a Trigonal Bipyramidal Coordination Geometry
ChemMedChem, 5 (9) 2010 1609-1615
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Efficient construction of multiple geometrical alignments for the comparison of protein binding sites
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In Proceedings ISDA-2009, 9th International Conference on Intelligent Systems
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Design and Applications, pages 1251-1256, Pisa, Italy, 2009.
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M2-Inhibitoren und Neuraminidase-Inhibitoren.Wirkstoffe gegen Grippe
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Pharmazie in unserer Zeit, 40 (2) (2011) 144-150 http://dx.doi.org/10.1002/pauz.201100410
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Fconv: Format conversion, manipulation, and feature computation of molecular data
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Bioinformatics, 27(7) (2011) 1021–1022
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Radiation Damage Reveals Promising Interaction Position
J. Synchrotron. Rad., 18 (2011) 782-789
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Tracing the Detail: How Mutations Affect Binding Modes and Thermodynamic Signatures of Closely Related Aldose
Reductase Inhibitors
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J Mol Biol, 406 (5) (2011) 700-712
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Superposition and alignment of labeled point clouds
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H. Köster, T. Craan, S. Brass, C. Herhaus, M. Zentgraf, L. Neumann, A. Heine, G. Klebe
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A Small Nonrule of 3 Compatible Fragment Library Provides High Hit Rate of Endothiapepsin Crystal Structures with
Various Fragment Chemotypes
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J. Med. Chem., 54 (22) (2011) 7784-7796
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Ligand-induced Fit Affects Binding Modes and Provokes Changes in Crystal Packing of Aldose Reductase
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Biochimica et Biophysica Acta, BBA, 1810 (9) (2011) 879-887
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J. E. Fuchs, G. M. Spitzer, A. Javed, A. Biela, C. Kreutz, B. Wellenzohn, K.R. Liedl
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Minor Groove Binders and Drugs Targeting Proteins cover complementary regions in Chemical Shape Space
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J. Chem. Inf. Model., 51 (9) (2011) 2223-32
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MiniMuDS: A new Optimizer using Knowledge-Based Potentials improves Scoring of Docking Solutions
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Cofactor-binding sites in proteins of deviating sequence: Comparative analysis and
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clustering in torsion angle, cavity, and fold space
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Proteins, 80 (2) (2011) 626-648
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DSX: a knowledge-based scoring function for the assessment of protein-ligand complexes
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J. Chem. Inf. Model., 51 (10) (2011) 2731–2745
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285
P. Kolb, G. Klebe
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The Golden Age of GPCR Structural Biology: Any Impact on Drug Design?
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Angew. Chem. Int. Ed. Engl. 50 (49) (2011) 11573-11575
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S. Naruhn, P. M. Toth, T. Adhikary, K. Kaddatz, V. Pape, S. Dörr, G. Klebe, S. Müller-Brüsselbach, W. E.
Diederich, R. Müller
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High-Affinity Peroxisome Proliferator-Activated Receptor β/δ-specific ligands with pure antagonistic or inverse agonistic
properties
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Mol. Pharmacology 80 (2011) 828-838
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http://dx.doi.org/10.1124/mol.111.074039
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287
T. Tomašić, A. Kovać, G. Klebe, D. Blanot, S. Gobec, D. Kikelj, L. P. Mašič
Virtual screening for potential inhibitors of bacterial MurC and MurD ligases
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Water makes the Difference: Rearrangement of Water Solvation Layer Triggers Non-additivity of Functional Group
Contributions in Protein-Ligand Binding
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ChemMedChem, 7 (2012) 1423-1434
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A. Biela, M. Khayat, H. Tan, J. Kong, A. Heine, D. Hangauer, G. Klebe
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Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
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J. Mol. Biol. 418 (2012) 350–366
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Fingerprint Kernels for Protein Structure Comparison
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J. Mol. Inf., 31 (6-7) (2012) 443-452
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Development of improved PPARβ/δ Inhibitors
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ChemMedChem 7 (2012) 159-170
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292
R. Reul, J. Nguyen, A. Biela, E. Marxer, U. Bakowsky, G. Klebe, T. Kissel
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Biophysical and biological investigation of DNA nano-complexes with a non-toxic, biodegradable amine-modified
hyperbranched polyester
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Int. J. Pharm., 436 (2012) 97-105
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A. Biela, F. Sielaff, F. Terwesten, A. Heine, T. Steinmetzer, G. Klebe
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Ligand binding stepwise disrupts water network in thrombin: Enthalpic and entropic changes reveal classical hydrophobic
effect
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J. Med. Chem., 55 (2012) 6094-6110
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Beyond Heparinization: Design of highly potent thrombin inhibitors suitable for surface coupling,
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ChemMedChem, 7 (2012) 1965-1973
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New 3-amidinophenylalanine-derived inhibitors of matriptase
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MedChemComm, 3(2012) 807–813
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L. J. Barandun, F. Immekus, P. C. Kohler, S. Tonazzi, B. Wagner, S. Wendelspiess, T. Ritschel, A. Heine, M.
Kansy, G. Klebe, F. Diederich
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From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase:
Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters
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Chem. Eur. J., 18 (2012) 9246-9257
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Dissecting the hydrophobic effect on molecular level: the role of water, enthalpy, and entropy in ligand binding to
thermolysin
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Angew. Chem., 125 (6) (2013) 1868-1876
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Angew. Chem. Int. Ed., 52 (6) (2013) 1822-1828
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F.C. Schrader, S. Glinca, J.M. Sattler, H.-M. Dahse, G.A. Afanador, S.T. Prigge, A.-K. Müller, M. Lanzer, G.
Klebe, M. Schlitzer
Novel Type II Fatty Acid Biosynthesis (FAS II) Inhibitors as Multistage Antimalarial Agents
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ChemMedChem 8 (3) (2013) 442-461
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http://dx.doi.org/10.1002/cmdc.201200407
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M. Gersch, F. Gut, V.S. Korotkov, J. Lehmann, T. Böttcher, M. Rusch, C. Hedberg, H. Waldmann, G. Klebe, S.A.
Sieber
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The Mechanism of Caseinolytic Protease (ClpP) Inhibition
Publikationen
Angewandte Chemie Int Ed Engl, 52 (10) (2013) 3009-3014
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http://dx.doi.org/10.1002/anie.201204690
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Concise and efficient syntheses of preQ1 base, Q base, and (ent)-Q base
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Org. Biomol. Chem., 10 (2012), 8660 - 8668
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S.M. Saupe, S. Leubner, M. Betz, G. Klebe, T. Steinmetzer
Pharm. Chemie
Development of new cyclic plasmin inhibitors with excellent potency and selectivity
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J. Med. Chem., 56 (3) (2013) 820-831
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A. Cousido-Siah, F. Xavier Ruiz, A. Mitschler, S. Porte, A.R. de Lera, M.J. Martin, S. Manzanaro, J.A. de la
Fuente, G. Klebe, J. Farres, X. Pares, A. Podjarny
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Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and
AKR1B10: structure determination of both ternary complexes and implications for drug design
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Biological Crystallography, Acta Crystallographica Section D, 70 (2013) 889-903,
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F. Immekus, L.J. Barandun, M. Betz, F. Debaene, S. Petiot, S. Sanglier-
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Launching Spiking Ligands into a Protein-Protein Interface: A Promising Strategy to Destabilize and Break Interface
Formation in a tRNA Modifying Enzyme
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ACS Chem. Biol., 8 (6) (2013) 1163–1178
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Cavities tell more than Sequences: Exploring Functional Relationships of Proteases via Binding Pockets
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J. Chem. Inf. Model. 53(8) (2013) 2082-2092
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D. Cubrilovic, A. Biela, F. Sielaff, T. Steinmetzer, G. Klebe, R. Zenobi
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Quantifying protein-ligand binding constants using electrospray ionization mass spectrometry: A systematic binding
affinity study of a series of hydrophobically modified trypsin inhibitors
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J. Am. Soc. Mass. Spectr., 10 (2012) 1768-77
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M. Zheng, G.M. Pavan, M. Neeb, A.K. Schaper, A. Danani, G. Klebe, O.M. Merkel, T. Kissel
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Targeting the blind spot of polycationic nanocarrier-based siRNA delivery
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ACS Nano, 6 (11) (2012) 9447-9454
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http://pubs.acs.org/doi/abs/10.1021/nn301966r
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307
P. Cordes, Wei Sun, R.Wolber, L. Kolbe, G. Klebe, K.-H. Röhm
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Expression in non-melanogenic systems and purification of soluble variants of human tyrosinase
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Biol. Chem., 394 (5) (2013) 685-693
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http://dx.doi.org/10.1515/hsz-2012-0300
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O. Samsonova, S. Glinca, A. Biela, C. Pfeiffer, E. Dayyoub, D. Sahin, G. Klebe, T. Kissel
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The use of isothermal titration calorimetry and molecular dynamics to show variability in DNA transfection performance
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Acta Biomaterialia 9, (2013) 4994–5002
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http://dx.doi.org/10.1016/j.actbio.2012.10.006
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309
M. Stieler, J. Weber, M. Hils, P. Kolb, A. Heine, C. Büchold, R. Pasternack, G. Klebe
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Structure of Active Coagulation Factor XIII Triggered by Calcium Binding_ Basis for the Design of Next-Generation
Anticoagulants
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Angewandte Chemie 125 ( 45), (2013) 12148-53
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L. J. Barandun, F. Immekus, P. C. Kohler, T. Ritschel, A. Heine, P. Orlando, G. Klebe, F. Diederich
Research
High-affinity inhibitors of Zymomonas mobilis tRNA-guanine transglycosylase through convergent optimization
Publications
Acta Crystallographica Section D, 69 (2013) 1798-807
Textbook
http://dx.doi.org/10.1107/S0907444913014509
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311
I. Biela, N. Tidten-Luksch, F. Immekus, S. Glinca, Tran Xuan Phong Nguyen, H.-D. Gerber, A. Heine, G. Klebe, K.
Reuter
Conferences
Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of
Its Eukaryotic Counterpart, as Inhibitor
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PLoS ONE 8(5) (2013) e64240
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Wei Sun, M. Wendt, G. Klebe K.-H. Röhm
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On the interpretation of tyrosinase inhibition kinetics
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J. Enzyme Inhib. Med. Chem., 29 (1) (2014) 92-99,
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Identification of Functionally Related Enzymes by Learning-to-Rank Methods
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IEEE/ACM Tr. Comput. Biol. Bioinform. 11 (2014) 1157-1168
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314
S. Jakobi, T.X. Nguyen, F. Debaene, A. Metz, S. Sanglier-Cianférani, K. Reuter, G. Klebe
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Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme
Lehrbuch
Proteins 82 (10), (2014), 2713-32
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http://dx.doi.org/10.1002/prot.24637
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315
S. Krimmer, M. Betz, A. Heine, G. Klebe
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Methyl, Ethyl, Propyl, Butyl: Futile but not for Water, as the Correlation of Structure and Thermodynamic Signature
shows in a Congeneric Series of Thermolysin Inhibitors
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ChemMedChem 9 (4), (2014) 833-46
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M. Mondal, N. Radeva, H. Köster, A. Park, C. Potamitis, M. Zervou, G. Klebe, A. K. H. Hirsch
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Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial
chemistry
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Angew. Chem. Int. Ed. 53 (12), (2014) 3259-3263
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Impact of protein and ligand impurities on ITC-derived protein-ligand thermodynamics
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Biochim. Biophys. Acta 1840, (2014) 2843-2850
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http://dx.doi.org/10.1016/j.bbagen.2014.04.018
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318
M. Neeb, P. Czodrowski, A. Heine, L. Jakob, S. Barandun, C. Hohn, F. Diederich, G. Klebe
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Chasing protons: how isothermal titration calorimetry, mutagenesis, and pKa calculations trace the locus of charge in
ligand binding to a tRNA-binding enzyme
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J. Med. Chem. 57 (13), (2014) 5554-65
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Extended Graph-Based Models for Enhanced Similarity Search in Cavbase
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IEEE/ACM Trans. Comput. Biol. Bioinform., 11(5) (2014): 878-890
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M. Neeb, M. Betz, A. Heine, L. J. Barandun, C. Hohn, F. Diederich, G. Klebe
Imprint
Beyond affinity: enthalpy-entropy factorization unravels complexity of a flat structure-activity relationship for inhibition
of a tRNA-modifying enzyme
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J. Med. Chem. 57 (13), (2014) 5566-78,
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T. Krotzky, T. Rickmeyer, T. Fober, G. Klebe
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Extraction of protein binding pockets in close neighborhood of bound ligands makes comparisons simple due to inherent
shape similarity
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J. Chem. Inf. Model., 54 (2014) 3229-3237
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2015
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322
S. Jakobi, T.X.P. Nguyen, F. Debaene, S. Cianférani, K. Reuter, G. Klebe
Drittmittel
What Glues a Homodimer Together: Systematic Analysis of the Stabilizing Effect of an Aromatic Hot Spot in the Protein-
Protein Interface of the tRNA-modifying Enzyme Tgt
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ACS Chem. Biol., 10 (8) (2015) 1897–1907
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Applying thermodynamic profiling in lead finding and optimization
Pharm. Chemie
Nat. Rev. Drug Discovery 14 (2015) 95-110
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324
T. Krotzky, C. Grunwald, U. Egerland, G. Klebe
Large-Scale Mining for Similar Protein Binding Pockets: With RAPMAD Retrieval on the Fly Becomes Real
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J. Comp. Inf. Model., 55 (1) (2015) 165-79
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R. Gaspari, C. Rechlin, A. Heine, G. Bottegoni, W. Rocchia, D. Schwarz, J. Bomke, H.-D. Gerber, G. Klebe, A.
Cavalli
Research
Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase
Publications
J. Med. Chem. 59 (2015) 4245-56
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E. Rühmann, M. Betz, M. Fricke, A. Heine, M. Schäfer, G. Klebe
Conferences
Thermodynamic Signatures of Fragment Binding: Validation of Direct versus Displacement ITC Titrations
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Biochim. Biophys. Acta 1850, (2015) 647-656,
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Klebe G.
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Protein-Ligand Interactions as the Basis for Drug Action, Chapter 7 in
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G. Scapin et al. (eds.), Multifaceted Roles of Crystallography in Modern Drug
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Discovery, NATO Science for Peace and Security Series A: Chemistry and Biology,
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Klebe, G.
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Structure-based drug design to perturb function of a tRNA-modifying enzyme by active site and protein-protein interface
inhibition, Chapter 16 in © Springer Science+Business Media Dordrecht 2015
Wirkstoffdesign
G. Scapin et al. (eds.), Multifaceted Roles of Crystallography in Modern Drug Discovery, NATO Science for Peace and
Security Series A: Chemistry and Biology,
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329
M. Hartman, M. Mondal, N. Radeva, G. Klebe, A.K. Hirsch
Ausstattung
Structure-based optimization of inhibitors of the aspartic protease endothiapepsin
Drittmittel
Int. J. Molec. Science 16 (8) (2015) 19184-94
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L.J. Barandun, F.R. Ehrmann, D. Zimmerli, F. Immekus, M. Giroud, C. Grünenfelder, W.B. Schweizer, B. Bernet,
M. Betz, A. Heine, G. Klebe, F. Diederich
Abiturienten
Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of
tRNA–Guanine Transglycosylase (TGT)
Pharmazie
Chem. Eur. J. (2015) 21, 126 – 135
Pharm. Chemie
http://doi.org/10.1002/chem.201405764
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331
M. Kuhnert, H. Köster, R. Bartholomäus, Ah Young Park, A. Shahim, A. Heine, H. Steuber, G. Klebe, W.E.
Diederich
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Tracing Binding Modes in Hit-to-Lead Optimization: Chameleon-Like Poses of Aspartic Protease Inhibitors
Angew. Chem. Int. Ed. Engl., 54 (2015) 2849–2853
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332
M. Stefek, M. Soltesova Prnova, M. Majekova, C. Rechlin, A. Heine, G. Klebe
DrugDesign
Identification of Novel Aldose Reductase Inhibitors Based on Carboxymethylated Mercapto-Triazino-Indole Scaffold
Research
J. Med. Chem. 58 (2015) 2649–2657
Publications
http://dx.doi.org/10.1021/jm5015814
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F.X. Ruiz, A. Cousido-Siah, S. Porté, M. Domínguez, I. Crespo, C. Rechlin, A. Mitschler, Á.R. de Lera, M.J.
Martín, J. Á. de la Fuente, G. Klebe, X. Parés, J. Farrés, A. Podjarny
Funding
Structural determinants of the selectivity of 3-benzyluracil-1-acetic acids towards human enzymes Aldose Reductase and
AKR1B10AR Selectivity
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ChemMedChem 10 (2015) 1989 – 2003
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The Use of Thermodynamic and Kinetic Data in Drug Discovery: Decisive Insight or Increasing the Puzzlement?
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ChemMedChem, 10(2) (2015) 229-231
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J. Schiebel, N. Radeva, H. Kster, A. Metz, T. Krotzky, M. Kuhnert, W.E. Diederich, A. Heine, L. Neumann, C.
Atmanene, D. Roecklin, V. Vivat-Hannah, J.-P. Renaud, R. Meinecke, N. Schlinck, A. Sitte, F. Popp, M. Zeeb, G.
Klebe
One Question, Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists
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ChemMedChem 10 (9) (2015) 1511-21
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336
S. Krimmer, G. Klebe
Forschung
Thermodynamics of protein−ligand interactions as a reference for computational analysis: How to assess accuracy,
reliability and relevance of experimental data
Publikationen
J. Comput.-Aided Molec. Design, 29(9) 2015, 867-883
Lehrbuch
http://dx.doi.org/10.1007/s10822-015-9867-y
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T. Krotzky, G. Klebe
Tagungen
Acceleration of Binding Site Comparisons by Graph Partitioning
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Mol. Inf. (2015), 34, 2 – 11
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338
E. Rühmann, M. Betz, A. Heine, G. Klebe
Pharm. Chemie
Fragment Binding Can Be Either More Enthalpy-Driven or Entropy-Driven: Crystal Structures and Residual Hydration
Patterns Suggest Why
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J. Med. Chem., 2015, 58 (17), 6960–6971
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2016
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339
M. Leinille, T. Fober, M. Strickert, L. Baumgärtner, G. Klebe, B. Freisleben, E. Hüllermeier
Prof. Klebe
Large Scale Structural Comparison of Protein Binding Sites Using GPU-based Cloud Computing
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IEEE Transactions on Knowledge and Data Engineering 28 (2016) 1423 - 1434
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http://dx.doi.org/10.1109/TKDE.2016.2520484
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340
M. Neeb, C. Hohn, F. R. Ehrmann, A. Härtsch, A. Heine, F. Diederich, G. Klebe
Textbook
Occupying a Flat Subpocket in a tRNA-modifying Enzyme with Ordered or Disordered Sidechains: Favorable or
Unfavorable for Binding?
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Bioorg. Med. Chem., 24(20) (2016) 4900-4910
Funding
http://dx.doi.org/10.1016/j.bmc.2016.07.053
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341
E. Rühmann, M. Rupp, M. Betz, A. Heine, G. Klebe
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Boosting affinity by correct ligand preorganization for the S2 pocket of thrombin: A study by ITC, MD and high
resolution crystal structures
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ChemMedChem 11(3) (2016) 309-319
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http://dx.doi.org/10.1002/cmdc.201500531
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M. Betz, T. Wulsdorf, S. G. Krimmer, G. Klebe
Imprint
Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular
Dynamics Simulations in a Thermolysin Test Case
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J. Comp. Inf. Model, 56 (1), (2016) 223–233
http://dx.doi.org/10.1021/acs.jcim.5b00621
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J. Schiebel, N. Radeva, S.G. Krimmer, X. Wang, M. Stieler, F.R. Ehrmann, K. Fu, F.U. Huschmann, A. Metz, F.U.
Huschmann, M.S. Weiss, U. Mueller, A. Heine, G. Klebe
Mitarbeiter
Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case
Study
Wirkstoffdesign
ACS Chem. Biol. 11 (2016) 1693-1701
Forschung
http://dx.doi.org/10.1021/acschembio.5b01034
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344
N. Radeva, J. Schiebel, X. Wang, S. G. Krimmer, K. Fu, M. Stieler, F. R. Ehrmann, A. Metz, T. Rickmeyer, M.
Betz, J. Winquist, A. Y. Park, F. Huschmann, M. Weiss, U. Müller, A. Heine, G. Klebe
Ausstattung
Active Site Mapping of an Aspartic Protease by Multiple Fragment Crystal Structures: Versatile Warheads to Address a
Catalytic Dyad
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J. Med. Chem. 59 (2016) 9743–9759
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F. U. Huschmann, J. Linnik, K. Sparta, M. Ühlein, , X. Wang, A. Metz, J. Schiebel, A. Heine, G. Klebe, M. S.
Weiss, U. Mueller
Abiturienten
Structures of endothiapepsin-fragment complexes by crystallographic fragment-screening using a novel, diverse and
affordable 96-compound-fragment library.
Pharmazie
Acta Cryst F, F72 (2016) 346-355
Pharm. Chemie
http://dx.doi.org/10.1107/S2053230X16004623
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346
J. Schiebel, S. G. Krimmer, K. Sparta, A. Knörlein, X. Wang, A. Y. Park, M. Stieler, F. R. Ehrmann, K. Fu, N.
Radeva, M. Krug, F. U. Huschmann, S. Glöckner, M. S. Weiss, U. Mueller, G. Klebe, A. Heine
Datenschutz
High-throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24 (2016) 1398-1409
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A. Maiwald, M. Hammami, S. Wagner, A. Heine, G. Klebe, T. Steinmetzer
DrugDesign
Changing the selectivity profile - From substrate analogue thrombin and factor Xa inhibitors to potent matriptase inhibitors
Research
J. Enzym. Inhib. 31 (2016) 89-97
Publications
http://dx.doi.org/10.3109/14756366.2016.1172574
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348
M. Mondal, N. Radeva, H. Fanlo-Virgós, S. Otto, G. Klebe, A. K. H. Hirsch
Funding
Fragment-Linking and -Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design
Facilitated by Dynamic Combinatorial Chemistry
Conferences
Angew. Chem. Int. Ed. Engl., 55 (2016) 9422-26
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N. Bertoletti, F. Braun, M. Lepage, G. Möller, J. Adamski, A. Heine, G. Klebe, S. Marchais-Oberwinkler
Pharmacy
New Insights into Human 17β-Hydroxysteroid Dehydrogenase Type2 14: First Crystal Structures in Complex with a
Steroidal Ligand and 3 with a Potent Nonsteroidal Inhibitor
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J. Med. Chem., 59 (2016) 6961–6967
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350
C. Hohn, A. Härtsch, F. R. Ehrmann, T. Pfaffeneder, N. Trapp, O. Dumele, G. Klebe, F. Diederich
An Immucillin-based Transition State-Analogous Inhibitor of tRNA–Guanine Transglycosylase (TGT)
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Chem. Eur. J., 22 (2016) 6750 – 6754
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http://dx.doi.org/10.1002/chem.201600883
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351
S. G. Krimmer, J. Cramer, M. Betz, V. Fridh, R. Karlsson, A. Heine, G. Klebe
Forschung
Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-
Bound Ligands
Publikationen
J. Med. Chem. 59 (2016) 10530–10548
Lehrbuch
http://dx.doi.org/10.1021/acs.jmedchem.6b00998
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352
S. Hinkes, A. Wuttke, S. M. Saupe, T. Ivanova, S. Wagner, A. Knörlein, A. Heine, G. Klebe, T. Steinmetzer
Tagungen
Optimization of cyclic plasmin inhibitors: From benzamidines to benzylamines
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J. Med. Chem. 59 (2016) 6370−6386
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353
N. Radeva, S. G. Krimmer, M. Stieler, J. Schiebel, K. Fu, X. Wang, F. R. Ehrmann, A. Metz, F. U. Huschmann, M.
Weiss, U. Mueller, A. Heine, G. Klebe
Pharm. Chemie
Remote Interplay of Small Molecules with Endothiapepsin – Hot spot analysis
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J. Med. Chem., 59 (2016), 7561–7575
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http://dx.doi.org/10.1021/acs.jmedchem.6b00645
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354
F. Braun, N. Bertoletti, G. Möller, J. Adamski, T. Steinmetzer, M. Salah, A. S. Abdelsamie, C. J. van Koppen, A.
Heine, G. Klebe, S. Marchais-Oberwinkler
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First Structure−Activity Relationship of 17β-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal
Structures in Complex with the Enzyme
Prof. Klebe
J. Med. Chem. 59 (2016) 10719−10737
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2017
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355
C. Rechlin, F. Scheer, F. Terwesten, T. Wulsdorf, E. Pol, V. Fridh, P. Toth, W.E. Diederich, A. Heine, G. Klebe
Textbook
Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural,
Thermodynamic, Kinetic, and Computational Analysis
Instrumentation
ACS Chem. Biol., 12 (2017)1397–1415
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http://dx.doi.org/10.1021/acschembio.7b00062
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356
J. Cramer, S. G. Krimmer, V. Fridh, T. Wulsdorf, R. Karlsson, A. Heine, G. Klebe
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Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolyin
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ACS Chem. Biol. 12 (2017) 225–233
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http://dx.doi.org/10.1021/acschembio.6b00979
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J. Cramer, S. G. Krimmer, A. Heine, G. Klebe
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Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Solubilizing Polar Groups on Affinity and
Binding Thermodynamics in a Series of Thermolysin Inhibitors
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J. Med. Chem. 60 (2017) 5791–5799
http://dx.doi.org/10.1021/acs.jmedchem.7b00490
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358
F. R. Ehrmann, J. Stojko, A. Metz, F. Debaene, L. J. Barandun, A. Heine, F. Diederich, S. Cianférani, K. Reuter, G.
Klebe
Mitarbeiter
Soaking Suggests “Alternative Facts”: Only Co-Crystallization Discloses Major Ligand-induced Interface Rearrangements
of a Homodimeric tRNA-Binding Protein Indicating a Novel Mode-of-Inhibition
Wirkstoffdesign
PloS ONE, 12(4) (2017): e0175723.
Forschung
https://doi.org/10.1371/journal.pone.0175723
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359
J. Cramer, G. Klebe
Ausstattung
An allyl protection and improved purification strategy enables the synthesis of functionalized phosphonamidate peptides
Drittmittel
Synthesis 49 (2017) 1857-1866
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http://dx.doi.org/10.1055/s-0036-1588393
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J. Cramer, J. Schiebel, T. Wulsdorf, K. Grohe, E. E. Najbauer, F. R. Ehrmann, N. Radeva, N. Zitzer, U. Linne, R.
Linser, A. Heine, G. Klebe
Abiturienten
A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring
Pharmazie
Angew. Chem. Int. Ed. Engl 56 (2017) 1908- 1913
Pharm. Chemie
http://dx.doi.org/10.1002/anie.201609824 engl http://dx.doi.org/10.1002/ange.201609824 deut
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361
R. I. Dahlke, S. Fraas, K. K. Ullrich, K. Heinemann, M. Romeiks, T. Rickmeyer, G. Klebe, K. Palme, H. Lüthen, B.
Steffens
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Protoplast swelling and hypocotyl growth depend on different auxin signaling pathways
Plant Physiol. 175 (2017) 982-994
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G. Klebe
DrugDesign
Profiling Drug Binding by Thermodynamics: Key to Understanding
Research
Chapter 1 Pages 1-36 (2017) in Multi-Scale Approaches in Drug Discovery, Ed.: A. Speck-Planche, Elsevier, ISBN
9780081011294
Publications
https://doi.org/10.1016/B978-0-08-101129-4.00001-1
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363
S. G. Krimmer, J. Cramer, J. Schiebel, A. Heine, G. Klebe
Funding
How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1′ Pocket of Thermolysin
Conferences
J. Am. Chem. Soc. 139 (2017) 10419−10431
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J. Schiebel, R. Gaspari, A. Sandner, K. Ngo, H.-D. Gerber, A. Cavalli, A. Ostermann, A. Heine, G. Klebe
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Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine are Protonated Upon Binding to
Trypsin
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Angew. Chem. Int Ed. Engl. 56 (2017) 4887–4890
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2018
365
L. D. Movsisyan, E. Schäfer, A. Nguyen, F. R. Ehrmann, A. Schwab, T. Rossolini, D. Zimmerli, B. Wagner, H. Daff,
A. Heine, G. Klebe, F. Diederich
Startseite
Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine
Transglycosylase
Prof. Klebe
Chem. Eur. J. 24 (2018), 9957–9967
Mitarbeiter
https://doi.org/10.1002/chem.201801756
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Forschung
366
C. Behrens, I. Biela, S. Petiot-Bécard, T. Botzanowski, S. Cianférani, G. Klebe, A. Heine, K. Reuter
Publikationen
Homodimer architecture of QTRT2, the noncatalytic subunit of the eukaryotic tRNA-guanine transglycosylase
Lehrbuch
Biochemistry 57 (2018) 3953-3965
Ausstattung
http://dx.doi.org/10.1021/acs.biochem.8b00294
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367
F. Braun, N. Bertoletti, G. Möller, J. Adamski, M. Frotscher, N. Guragossian, P. A. Madeira Gírio, M. Le Borgne,
L. Ettouati, P. Falsong, S. Müller, G. Vollmer, A. Heine, G. Klebe, S. Marchais-Oberwinkler
Stellenangebot
Structure-based design and profiling of novel 17β-HSD14 inhibitors
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Europ. J. Med. Chem. 155 (2018) 61-76
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https://doi.org/10.1016/j.ejmech.2018.05.029
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368
J. Schiebel, R. Gaspari, T. Wulsdorf, K. Ngo, C. Sohn, T. E. Schrader,
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A. Cavalli, A. Ostermann, A. Heine, G. Klebe
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Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes
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Nature Comm. 9 (2018), Article number: 3559
http://dx.doi.org/10.1038/s41467-018-05769-2
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V. R. Jumde, M. Mondal, R.M. Gierse, M. Y. Unver, F. Magari, R. C. W. van Lier, A. Heine, G. Klebe, A. K. H.
Hirsch
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Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin
DrugDesign
ChemMedChem, 13 (2018) 2266-2270
Research
http://dx.doi.org/10.1002/cmdc.201800446
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370
J. Mller, R. A. Kirschner, A. Geyer, G. Klebe
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Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid
Glutamate Linkage
Funding
ACS Omega, 4 (2018) 775-84
Conferences
http://dx.doi.org/10.1021/acsomega.8b02364
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B. Wienen-Schmidt, T. Wulsdorf, H. R. A. Jonker, K. Saxena, D. Kudlinzki, V. Linhard, S. Sreeramulu, A. Heine,
H. Schwalbe, G. Klebe
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On the Implication of Water on Fragment-to-Ligand Growth in Kinase Binding Thermodynamics
Pharmacy
ChemMedChem 13 (2018) 1988-1996
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https://doi.org/10.1002/cmdc.201800438
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372
F. R. Ehrmann, J. Kalim, T. Pfaffeneder, B. Bernet, C. Hohn, E. Schäfer, T. Botzanowski, S. Cianférani, A. Heine,
K. Reuter, F. Diederich, G. Klebe
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Swapping Interface Contacts in the Homodimeric tRNA Guanine Transglycosylase: An Option for Functional Regulation
Angew. Chem. Int Ed. Engl., 57 (2018) 10085-10090
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https://doi.org/10.1002/anie.201804627 engl
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373
B. Wienen-Schmidt, H. R. A. Jonker, T. Wulsdorf, H.-D. Gerber, K. Saxena, D. Kudlinzki, S. Sreeramulu, G.
Parigi, C. Luchinat, A. Heine, H. Schwalbe, G. Klebe
Wirkstoffdesign
Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation
on Drug− Kinase Binding
Forschung
J. Med. Chem., 61 (2018) 5922−5933
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J. Müller, R. A. Kirschner, J.-P. Berndt, T. Wulsdorf, A. Metz, R. Hrdina, P. R. Schreiner, A. Geyer, G. Klebe
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Diamondoid Amino Acid-based Peptide Kinase A Inhibitor Analogues
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ChemMedChem, 14 (2019) 663 – 672
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Pharm. Chemie
Broad-scale analysis of thermodynamic signatures in medicinal chemistry: are enthalpy-favored binders the better
development option?
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Drug Discov. Today, 24 (2019) 943 – 948
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376
M. J. Badran, N. Bertoletti, A. Keils, A. Heine, G. Klebe, S. Marchais-Oberwinkler
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Mutation and Structural Studies Uncover Crucial Amino Acids Affecting Activity and Stability of 17β-HSD14 Mutational
and structural studies uncover crucial amino acids determining activity and stability of 17β-HSD14
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J. Steroid Biochem. Mol. Biol. 189 (2019) 135 – 144
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B. Wienen-Schmidt, D. Schmidt, H.-D. Gerber, A. Heine, H. Gohlke, G. Klebe
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Surprising Non-Additivity of Methyl-Groups in Drug-Kinase Interaction
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ACS Chem. Biol. 14 (2019) 2585-2594
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Strategies for Late-stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding
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J. Med. Chem., 62 (2019) 9753-9771
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E. Hassaan, C. Hohn, F. R. Ehrmann, F. W. Goetzke, L. Movsisyan, T. Hüfner-Wulsdorf, M. Sebastiani, A.
Härtsch, K. Reuter, F. Diederich, G. Klebe
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Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-
Modifying Enzyme TGT
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J. Med. Chem. 63(13) (2020) 6802-6820
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E. Hassaan, P.-O. Eriksson, S. Geschwindner, A. Heine, G. Klebe
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Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening
Strategies
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ChemMedChem, 15 (2020) 324–337
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https://doi.org/10.1002/cmdc.201900604
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381
T. Hüfner-Wulsdorf, G. Klebe
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Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization and Testing of GIST-based Solvent
Functionals
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J. Chem. Inf. Model. 60(3), (2020) 1409–1423
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Role of Water Molecules in Protein−Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and
Kinetics of Biomolecular Solvation Using Molecular Dynamics
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J. Chem. Inf. Model. 60(3), (2020) 1818–1832
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G. Opassi, H. Nordström, A. Lundin, V. Napolitano, F. Magari, T. Dzus, G. Klebe, U. H. Danielson
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Establishing Trypanosoma cruzi farnesyl pyrophosphate synthase as a viable target for biosensor driven fragment-based
lead discovery
Prot. Sci. 29 (2020) 977–989
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S. Glöckner, K. Ngo, C. P. Sager, T. Hüfner-Wulsdorf, A. Heine, G. Klebe
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Conformational changes in alkyl chains determine the thermodynamic and kinetic binding profiles of Carbonic Anhydrase
Inhibitors
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ACS Chem. Biol. 15(3), (2020) 675–685
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Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity
Determinants of Both Proteins?
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J. Med. Chem. 63 (2020) 3274–3289
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S. Glöckner, K. Ngo, B. Wagner, A. Heine and G. Klebe
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The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to
Human Carbonic Anhydrase II
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Biomolecules 10 (2020), 509;
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M. Stieler, C. Büchold, M. Schmitt, A. Heine, M. Hils, R. Pasternack, G. Klebe
Structure-Based Design of FXIIIa-Blockers: Addressing a Transient Hydrophobic Pocket in the Active Site of FXIIIa
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ChemMedChem 15 (2020) 900-905
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J. Wollenhaupt, A. Metz, T. Barthel, G. Lima, U. Mueller, G. Klebe, M. S. Weiss
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F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening
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Structure 28, (2020) 1–13
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S. Glöckner, A. Heine, G. Klebe
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A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II
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Biomolecules 10(4), (2020) 518
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M. Konstantinidou, F. Magari, F. Sutanto, J. Haupenthal, V. R. Jumde, M. Y. Ünver, A. Heine, C. J. Camacho, A.
K. H. Hirsch, G. Klebe, A. Dömling
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Rapid Discovery Of Novel Aspartyl Protease Inhibitors Using An Anchoring Approach
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ChemMedChem, 15 (2020) 680 – 684
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https://doi.org/10.1002/cmdc.202000024
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L. Münzker, J. Petrick, C. Schleberger, I. Cornaciu, R. Wilcken, J. A. Márquez, G. Klebe, A. Marzinzik, W.
Jahnke
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Fragment-based discovery of non-bisphosphonate binders of Trypanosoma brucei farnesyl pyrophosphate synthase
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ChemBioChem21(2020) 3096-3111
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A. Nguyen, D. Nguyen, T. Nguyen, Tran, M. Sebastiani, S. Dörr, O. Hernandez-Alba, F. Debaene, S. Cianférani, A.
Heine, G. Klebe, K. Reuter
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The importance of charge in perturbing the aromatic glue stabilizing the protein-protein interface of homodimeric tRNA-
guanine transglycosylase
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ACS Chem. Biol. 15 (2020) 3021–3029
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393
T. Hüfner-Wulsdorf, G. Klebe
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Advancing GIST-based Solvent Functionals through Multi-objective Optimization of Solvent Enthalpy and Entropy
Scoring Terms
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J. Chem. Inf. Model. 60 (2020) 6654–6665
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B. Wienen-Schmidt, M. Oebekke, K. Ngo, A. Heine, G. Klebe
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Two Methods, one Goal: Structural Differences between Co-crystallization and Crystal Soaking to Discover Ligand
Binding Poses
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ChemMedChem 2021, 16, 292–300
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395
M. Oebbeke, C. Siefker, B. Wagner, A. Heine, G. Klebe
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Fragment binding to Kinase Hinge: If Charge Distribution and Local pKa Shifts Mislead Popular Bioisosterism Concepts
Wirkstoffdesign
Angew. Chem. Int. Ed Engl. 60 (2021) 252-258 Angew. Chem. 133 (2021) 256-262
Forschung
https://doi.org/10.1002/anie.202011295 engl https://doi.org/10.1002/ange.202011295 deut
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396
S. Glöckner, G. Klebe
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Simultaneous Determination of Thermodynamic and Kinetic Data by Isothermal Titration Calorimetry
Drittmittel
Biochimica et Biophysica Acta (BBA) - General Subjects 1865 (2021), 129772
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A. Sandner, K. Ngo, J. Schiebel, A. I. M. Pizarroso, L. Schmidt, B. Wenzel, T. Steinmetzer, A. Ostermann, A.
Heine, G. Klebe
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How a Fragment Draws Attention to Selectivity Discriminating Features between the Related Proteases Trypsin and
Thrombin
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J. Med. Chem., 64 (2021) 1611−1625
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T. Barthel, F. U. Huschmann, D. Wallacher, G. Klebe, M. S. Weiss, J. Wollenhaupt
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Facilitated crystal handling using a simple device for evaporation reduction in microtiter plates
J. Appl. Crystallogr., 54 (2021) 376-382
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J. Wollenhaupt, T. Barthel, G. M. A. Lima, A. Metz, D. Wallacher, E. Jagudin, F. U. Huschmann, T. Hauß, C. G.
Feiler, M. Gerlach, M. Hellmig, R. Förster, M. Steffien, A. Heine, G. Klebe, U. Mueller, M. S. Weiss
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Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
Research
J. of Vis. Exp. (169), e62208 (2021)
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https://doi.org/10.3791/62208
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Mapping Water Thermodynamics on Drug Candidates via Molecular Building Blocks: A Strategy to Improve Ligand
Design and Rationalize SAR
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J. Med. Chem., (2021) 64, 8, 4662–4676
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Targeting a Cryptic Pocket in a Protein−Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface
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ACS Chem. Biol. (2021) 16, 6, 1090–1098
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D. Nguyen, D. Abdullin, C. A. Heubach, T. Pfaffeneder, A. Nguyen, A. Heine, K. Reuter, F. Diederich, O.
Schiemann, G. Klebe
Unraveling a Ligand-induced Twist of a Homodimeric Enzyme by Pulsed Electron–electron Double Resonance
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Angew. Chem. Int. Ed Engl. 60, 23419-23426 (2021), Angew. Chem. 133 (2021)
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https://doi.org/10.1002/anie.202108179
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S. Dahms, T. Haider, G. Klebe, T. Steinmetzer, H. Brandstetter
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OFF-state-specific inhibition of the proprotein convertase furin
ACS Chem. Biol. (2021)
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https://doi.org/10.1021/acschembio.7b00014
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A. Metz, J. Wollenhaupt, S. Glöckner, N. Messini, S. Huber, T. Barthel, A. Mehrabet, H.-D. Gerber, A. Heine, G.
Klebe, M.S. Weiss
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Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking
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Acta Cryst. (2021) D77, 1168-1182
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https://doi.org/10.1107/S2059798321008196
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A. Sandner, K. Ngo, C. P. Sager, F. Scheer, M. Daude, W. E. Diederich, A. Heine, G. Klebe
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Which Properties Allow Ligands to Open and Bind to the Transient Binding Pocket of Human Aldose Reductase?
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Biomolecules (2021), 11, 1837
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https://doi.org/10.3390/biom11121837
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T. van Lam, M. R., Heind. C. Schlutt, E. Böttcher-Friebertshäuser, R. Bartenschlager, G. Klebe, H. Brandstetter,
S. O. Dahms, T. Steinmetzer
The Basicity Makes the Difference: Improved Canavanine-Derived Inhibitors of the Proprotein Convertase Furin
ACS Med. Chem. Lett., 12(3) (2021) 426–432
https://doi.org/10.1021/acsmedchemlett.0c00651
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A. Nguyen, G. Gemmecker, C. A. Softley, L. D. Movsisyan, T. Pfaffeneder, A. Heine, K. Reuter, F. Diederich, M.
Sattler, G. Klebe
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19F-NMR unveils the ligand-induced conformation of a catalytically inactive twisted homodimer of tRNA-guanine
transglycosylase
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ACS Chem. Biol. 17 (2022) 1745-1755
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https://doi.org/10.1021/acschembio.2c00080
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M. Sebastiani, C. Behrens, S. Dörr, H. D. Gerber, R. Benazza, O. Hernandez-Alba, S. Cianférani, G. Klebe, A.
Heine, K. Reuter
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Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase
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ACS Chem. Biol. 17 (2022) 2229–2247
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409
M. S. Weiss, J. Wollenhaupt, G. J. Correy, J. S. Fraser, A. Heine, G. Klebe, T. Krojer, M. Thunnissen, N. M.
Pearce
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Of Problems and Opportunities - how to treat and how to not treat crystallographic fragment screening data
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Protein Science.2022;31:e4391
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J. Müller, R. Klein, O. Tarkhanova, A. Gryniukova, P. Borysko, S. Merkl, M. Ruf, A. Neumann, M. Gastreich, Y.
S. Moroz, G. Klebe, S. Glinca
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Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using
Targeted Exploration of Vast Chemical Spaces
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J. Med. Chem. 65, (2022) 15663–15678
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M. Sebastiani, C. Behrens, S. Dörr, H.-D. Gerber, R. Benazza, O. Hernandez-Alba, S. Cianférani, G. Klebe, A.
Heine, K. Reuter
Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase
ACS Chem. Biol., 17(8) (2022) 2229–2247
https://doi.org/10.1021/acschembio.2c00368
2023
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L. Heyder, P. M. M. Hochban, C. Taylor, F. Chevillard, C. Siefker, C. Iking, H. Borchardt, A. Aigner, G. Klebe, A.
Heine, P. Kolb, W. E. Diederich
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Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1
kinase
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Europ. J. Med. Chem. 245 (2023) 11491
https://doi.org/10.1016/j.ejmech.2022.114914
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J. Pletzer-Zelgert, C. Ehrt, I. Fender, A. Griewel, F. Flachsenberg, G. Klebe, M. Rarey
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LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experiments
Acta Cryst. D79 (2023) 837-856
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https://doi.org/10.1107/S205979832300582X
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414
M. Gárdonyi, C. Hasewinkel, J. Wallbaum, J. Wollenhaupt, M. S. Weiss, G. Klebe, K. Reuter, A. Heine
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Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC
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ACS Omega 2023, 8, 48, 46051–46065
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https://doi.org/10.1021/acsomega.3c07058
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L.-S. Klee, M. Gárdonyi, T. Hüfner, A. Heine, G. Klebe
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Mutational Studies of Aldose Reductase to Trace a Transient Pocket Opening and to Explain Ligand Affinity Cliffs
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ChemMedChem 18 (15) (2023)e202300222
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F. Funk, A. Kronenbitter, K. Hackert, M. Oebbeke, G. Klebe, M. Barth, D. Koch, J. P. Schmitt
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Phospholamban pentamerization increases sensitivity and dynamic range of cardiac relaxation
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Cardiovascular Research, 119 (2023) 1568–1582
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A.-D. Werner, M. Schauflinger, M. J. Norris, M. Klüver, A. Trodler, A. Herwig, C. Brandstädter, M. Dillenberger,
G. Klebe, A. Heine, E. Ollmann Saphire, K. Becker, S. Becker
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The C-terminus of Sudan ebolavirus VP40 contains a functionally important CXnC motif, a target for redox modifications
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Structure 31(9) (2023) 1038 - 1051.e7
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A.-D. Werner, N. Krapoth, M. J. Norris, A. Heine, G. Klebe, E. Ollmann Saphire, S. Becker
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Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands
ACS Omega, 9, 30, (2024) 33193–33203
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R. W. Lange, K. Bloch, M. R. Heindl, J. Wollenhaupt, M. S. Weiss, H. Brandstetter, G. Klebe, F. H. Falcone, E.
Böttcher-Friebertshäuser, S. O. Dahms, T. Steinmetzer
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Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors
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ChemMedChem 19(9) (2024)e202400057
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F. U. Huschmann, J. Mueller, A. Metz, M. Ruf, J. Senst, S. Glinca, J. Schiebel, A. Heine, G. Klebe
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Screening, Growing, and Validation by Catalog: Using Synthetic Intermediates from Natural Product Libraries to Discover
Fragments for an Aspartic Protease Through Crystallography
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Crystals, 14, (2024) 755
https://doi.org/10.3390/cryst14090755
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Ausstattung
„Wirkstoffdesign“ Entwurf und Wirkung von Arzneistoffen (3. Auflage)
Abbildungen: https://drugdesign.ch/
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Springer-Spektrum Verlag (2024)
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Drug Design - From Structure and Mode-of-Action To Rational Design Concepts (1st Edition)
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Springer (2025)
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https://link.springer.com/book/10.1007/978-3-662-68998-1
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