Gerhard Klebe
Gerhard Klebe
Professor für Pharmazeutische Chemie, Philipps-Universität
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Cited by
Cited by
A fast flexible docking method using an incremental construction algorithm
M Rarey, B Kramer, T Lengauer, G Klebe
Journal of molecular biology 261 (3), 470-489, 1996
Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
G Klebe, U Abraham, T Mietzner
Journal of medicinal chemistry 37 (24), 4130-4146, 1994
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
TJ Dolinsky, P Czodrowski, H Li, JE Nielsen, JH Jensen, G Klebe, ...
Nucleic acids research 35 (suppl_2), W522-W525, 2007
Knowledge-based scoring function to predict protein-ligand interactions
H Gohlke, M Hendlich, G Klebe
Journal of molecular biology 295 (2), 337-356, 2000
Approaches to the description and prediction of the binding affinity of small‐molecule ligands to macromolecular receptors
H Gohlke, G Klebe
Angewandte Chemie International Edition 41 (15), 2644-2676, 2002
Comparison of automatic three-dimensional model builders using 639 X-ray structures
J Sadowski, J Gasteiger, G Klebe
Journal of chemical information and computer sciences 34 (4), 1000-1008, 1994
Assessing scoring functions for protein− ligand interactions
P Ferrara, H Gohlke, DJ Price, G Klebe, CL Brooks
Journal of medicinal chemistry 47 (12), 3032-3047, 2004
A Radical Anion Salt of 2,5‐Dimethyl‐N,N′‐dicyanoquinonediimine with Extremely High Electrical Conductivity
A Aumüller, P Erk, G Klebe, S Hünig, JU von Schütz, HP Werner
Angewandte Chemie International Edition in English 25 (8), 740-741, 1986
A new method to detect related function among proteins independent of sequence and fold homology
S Schmitt, D Kuhn, G Klebe
Journal of molecular biology 323 (2), 387-406, 2002
Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition
A Weber, A Casini, A Heine, D Kuhn, CT Supuran, A Scozzafava, G Klebe
Journal of medicinal chemistry 47 (3), 550-557, 2004
Adding calorimetric data to decision making in lead discovery: a hot tip
JE Ladbury, G Klebe, E Freire
Nature reviews Drug discovery 9 (1), 23-27, 2010
What can we learn from molecular recognition in protein–ligand complexes for the design of new drugs?
HJ Böhm, G Klebe
Angewandte Chemie International Edition in English 35 (22), 2588-2614, 1996
DrugScoreCSDKnowledge-Based Scoring Function Derived from Small Molecule Crystal Data with Superior Recognition Rate of Near-Native Ligand Poses and …
HFG Velec, H Gohlke, G Klebe
Journal of medicinal chemistry 48 (20), 6296-6303, 2005
Relibase: design and development of a database for comprehensive analysis of protein–ligand interactions
M Hendlich, A Bergner, J Günther, G Klebe
Journal of molecular biology 326 (2), 607-620, 2003
Recent developments in structure-based drug design
G Klebe
Journal of molecular medicine 78, 269-281, 2000
Comparative molecular similarity index analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries
G Klebe, U Abraham
Journal of computer-aided molecular design 13, 1-10, 1999
Crystallochromy as a solid-state effect: correlation of molecular conformation, crystal packing and colour in perylene-3, 4: 9, 10-bis (dicarboximide) pigments
G Klebe, F Graser, E Hädicke, J Berndt
Acta Crystallographica Section B: Structural Science 45 (1), 69-77, 1989
DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes
G Neudert, G Klebe
Journal of chemical information and modeling 51 (10), 2731-2745, 2011
FLEXS: a method for fast flexible ligand superposition
C Lemmen, T Lengauer, G Klebe
Journal of medicinal chemistry 41 (23), 4502-4520, 1998
Applying thermodynamic profiling in lead finding and optimization
G Klebe
Nature Reviews Drug Discovery 14 (2), 95-110, 2015
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