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 | 3677 | 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 | 2288 | 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 | 2069 | 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 | 1475 | 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 | 1095 | 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 | 774 | 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 | 605 | 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 | 568* | 1986 |
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 | 547 | 2004 |
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 | 547 | 2002 |
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 | 476 | 2010 |
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 | 448 | 2005 |
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 | 446 | 1996 |
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 | 433 | 2003 |
Recent developments in structure-based drug design G Klebe Journal of molecular medicine 78, 269-281, 2000 | 430 | 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 | 409 | 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 | 386 | 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 | 335 | 2011 |
FLEXS: a method for fast flexible ligand superposition C Lemmen, T Lengauer, G Klebe Journal of medicinal chemistry 41 (23), 4502-4520, 1998 | 313 | 1998 |
Applying thermodynamic profiling in lead finding and optimization G Klebe Nature Reviews Drug Discovery 14 (2), 95-110, 2015 | 305 | 2015 |