| 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 | 3605 | 1996 |
| Evaluation of the FLEXX incremental construction algorithm for protein–ligand docking B Kramer, M Rarey, T Lengauer Proteins: Structure, Function, and Bioinformatics 37 (2), 228-241, 1999 | 1183 | 1999 |
| Computational methods for biomolecular docking T Lengauer, M Rarey Current opinion in structural biology 6 (3), 402-406, 1996 | 1156 | 1996 |
| Detailed analysis of scoring functions for virtual screening M Stahl, M Rarey Journal of medicinal chemistry 44 (7), 1035-1042, 2001 | 647 | 2001 |
| FlexE: efficient molecular docking considering protein structure variations H Claußen, C Buning, M Rarey, T Lengauer Journal of molecular biology 308 (2), 377-395, 2001 | 645 | 2001 |
| DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment A Volkamer, D Kuhn, F Rippmann, M Rarey Bioinformatics 28 (15), 2074-2075, 2012 | 476 | 2012 |
| Combining global and local measures for structure-based druggability predictions A Volkamer, D Kuhn, T Grombacher, F Rippmann, M Rarey Journal of chemical information and modeling 52 (2), 360-372, 2012 | 461 | 2012 |
| Molecular complexes at a glance: automated generation of two-dimensional complex diagrams K Stierand, PC Maaß, M Rarey Bioinformatics 22 (14), 1710-1716, 2006 | 441 | 2006 |
| Feature trees: a new molecular similarity measure based on tree matching M Rarey, JS Dixon Journal of computer-aided molecular design 12, 471-490, 1998 | 399 | 1998 |
| On the art of compiling and using'drug-like'chemical fragment spaces J Degen, C Wegscheid-Gerlach, A Zaliani, M Rarey ChemMedChem 3 (10), 1503, 2008 | 359 | 2008 |
| Drawing the PDB: protein− ligand complexes in two dimensions K Stierand, M Rarey ACS medicinal chemistry letters 1 (9), 540-545, 2010 | 312 | 2010 |
| Placement of medium-sized molecular fragments into active sites of proteins M Rarey, S Wefing, T Lengauer Journal of Computer-Aided Molecular Design 10, 41-54, 1996 | 309 | 1996 |
| The particle concept: placing discrete water molecules during protein‐ligand docking predictions M Rarey, B Kramer, T Lengauer Proteins: Structure, Function, and Bioinformatics 34 (1), 17-28, 1999 | 291 | 1999 |
| A consistent description of HYdrogen bond and DEhydration energies in protein–ligand complexes: methods behind the HYDE scoring function N Schneider, G Lange, S Hindle, R Klein, M Rarey Journal of computer-aided molecular design 27, 15-29, 2013 | 286 | 2013 |
| Multiple automatic base selection: Protein–ligand docking based on incremental construction without manual intervention M Rarey, B Kramer, T Lengauer Journal of computer-aided molecular design 11, 369-384, 1997 | 284 | 1997 |
| Novel technologies for virtual screening T Lengauer, C Lemmen, M Rarey, M Zimmermann Drug discovery today 9 (1), 27-34, 2004 | 281 | 2004 |
| X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease S Günther, PYA Reinke, Y Fernández-García, J Lieske, TJ Lane, HM Ginn, ... Science 372 (6542), 642-646, 2021 | 270 | 2021 |
| Flexible docking under pharmacophore type constraints SA Hindle, M Rarey, C Buning, T Lengauer Journal of Computer-Aided Molecular Design 16, 129-149, 2002 | 251 | 2002 |
| Small molecule docking and scoring I Muegge, M Rarey Reviews in computational chemistry 17, 1-60, 2001 | 251 | 2001 |
| Analyzing the topology of active sites: on the prediction of pockets and subpockets A Volkamer, A Griewel, T Grombacher, M Rarey Journal of Chemical Information and Modeling 50 (11), 2041-2052, 2010 | 243 | 2010 |
