| Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy RA Friesner, JL Banks, RB Murphy, TA Halgren, JJ Klicic, DT Mainz, ... Journal of medicinal chemistry 47 (7), 1739-1749, 2004 | 9977 | 2004 |
| Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein− ligand complexes RA Friesner, RB Murphy, MP Repasky, LL Frye, JR Greenwood, ... Journal of medicinal chemistry 49 (21), 6177-6196, 2006 | 6829 | 2006 |
| Integrated modeling program, applied chemical theory (IMPACT) JL Banks, HS Beard, Y Cao, AE Cho, W Damm, R Farid, AK Felts, ... Journal of computational chemistry 26 (16), 1752-1780, 2005 | 1495 | 2005 |
| PDDG/PM3 and PDDG/MNDO: improved semiempirical methods MP Repasky, J Chandrasekhar, WL Jorgensen Journal of computational chemistry 23 (16), 1601-1622, 2002 | 396 | 2002 |
| Flexible ligand docking with Glide MP Repasky, M Shelley, RA Friesner Current protocols in bioinformatics 18 (1), 8.12. 1-8.12. 36, 2007 | 249 | 2007 |
| Improved docking of polypeptides with Glide I Tubert-Brohman, W Sherman, M Repasky, T Beuming Journal of chemical information and modeling 53 (7), 1689-1699, 2013 | 203 | 2013 |
| Efficient exploration of chemical space with docking and deep learning Y Yang, K Yao, MP Repasky, K Leswing, R Abel, BK Shoichet, SV Jerome Journal of Chemical Theory and Computation 17 (11), 7106-7119, 2021 | 175 | 2021 |
| AutoQSAR: an automated machine learning tool for best-practice quantitative structure–activity relationship modeling SL Dixon, J Duan, E Smith, CD Von Bargen, W Sherman, MP Repasky Future medicinal chemistry 8 (15), 1825-1839, 2016 | 162 | 2016 |
| Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function … MP Repasky, RB Murphy, JL Banks, JR Greenwood, I Tubert-Brohman, ... Journal of computer-aided molecular design 26, 787-799, 2012 | 161 | 2012 |
| Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens I Tubert‐Brohman, CRW Guimarães, MP Repasky, WL Jorgensen Journal of computational chemistry 25 (1), 138-150, 2004 | 111 | 2004 |
| WScore: a flexible and accurate treatment of explicit water molecules in ligand–receptor docking RB Murphy, MP Repasky, JR Greenwood, I Tubert-Brohman, S Jerome, ... Journal of medicinal chemistry 59 (9), 4364-4384, 2016 | 99 | 2016 |
| Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase CRW Guimarães, MP Repasky, J Chandrasekhar, J Tirado-Rives, ... Journal of the American Chemical Society 125 (23), 6892-6899, 2003 | 92 | 2003 |
| Epik: pKa and Protonation State Prediction through Machine Learning RC Johnston, K Yao, Z Kaplan, M Chelliah, K Leswing, S Seekins, ... Journal of chemical theory and computation 19 (8), 2380-2388, 2023 | 87 | 2023 |
| Improving database enrichment through ensemble docking S Rao, PC Sanschagrin, JR Greenwood, MP Repasky, W Sherman, ... Journal of computer-aided molecular design 22, 621-627, 2008 | 85 | 2008 |
| Benchmarking refined and unrefined AlphaFold2 structures for hit discovery Y Zhang, M Vass, D Shi, E Abualrous, JM Chambers, N Chopra, C Higgs, ... Journal of Chemical Information and Modeling 63 (6), 1656-1667, 2023 | 64 | 2023 |
| Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: mechanistic interpretation via near attack conformations MP Repasky, CRW Guimarães, J Chandrasekhar, J Tirado-Rives, ... Journal of the American Chemical Society 125 (22), 6663-6672, 2003 | 57 | 2003 |
| Testing electronic structure methods for describing intermolecular H··· H interactions in supramolecular chemistry R Casadesús, M Moreno, àngels González‐Lafont, JM Lluch, ... Journal of computational chemistry 25 (1), 99-105, 2004 | 45 | 2004 |
| Three-versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid SS Wesolowski, NR Brinkmann, EF Valeev, HF Schaefer III, MP Repasky, ... The Journal of chemical physics 116 (1), 112-122, 2002 | 37 | 2002 |
| Improved semiempirical heats of formation through the use of bond and group equivalents MP Repasky, J Chandrasekhar, WL Jorgensen Journal of computational chemistry 23 (4), 498-510, 2002 | 35 | 2002 |
| Ab initio and monte carlo study of solvent eÜects on a 1, 3–dipolar cycloaddition MP Repasky, WL Jorgensen Faraday Discussions 110, 379-389, 1998 | 28 | 1998 |
