| Virtual screening—an overview WP Walters, MT Stahl, MA Murcko Drug discovery today 3 (4), 160-178, 1998 | 1139 | 1998 |
| Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins PS Charifson, JJ Corkery, MA Murcko, WP Walters Journal of medicinal chemistry 42 (25), 5100-5109, 1999 | 796 | 1999 |
| A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance E Perola, WP Walters, PS Charifson Proteins: Structure, Function, and Bioinformatics 56 (2), 235-249, 2004 | 550 | 2004 |
| Can we learn to distinguish between “drug-like” and “nondrug-like” molecules? Ajay,*, WP Walters, MA Murcko Journal of medicinal chemistry 41 (18), 3314-3324, 1998 | 483 | 1998 |
| Designing screens: how to make your hits a hit WP Walters, M Namchuk Nature reviews Drug discovery 2 (4), 259-266, 2003 | 391 | 2003 |
| Prediction of ‘drug-likeness’ WP Walters, MA Murcko Advanced drug delivery reviews 54 (3), 255-271, 2002 | 374 | 2002 |
| What do medicinal chemists actually make? A 50-year retrospective WP Walters, J Green, JR Weiss, MA Murcko Journal of medicinal chemistry 54 (19), 6405-6416, 2011 | 285 | 2011 |
| Recognizing molecules with drug-like properties WP Walters, AA Murcko, MA Murcko Current opinion in chemical biology 3 (4), 384-387, 1999 | 243 | 1999 |
| Axial Ligand Orientation in Iron (III) Porphyrinates: Effect of Axial. pi.-Acceptors. Characterization of the Low-Spin Complex [Fe (TPP)(4-CNPy) 2] ClO4 MK Safo, FA Walker, AM Raitsimring, WP Walters, DP Dolata, ... Journal of the American Chemical Society 116 (17), 7760-7770, 1994 | 201 | 1994 |
| Virtual screening in drug discovery J Alvarez, B Shoichet CRC press, 2005 | 174 | 2005 |
| D3R grand challenge 2015: evaluation of protein–ligand pose and affinity predictions S Gathiaka, S Liu, M Chiu, H Yang, JA Stuckey, YN Kang, J Delproposto, ... Journal of computer-aided molecular design 30 (9), 651-668, 2016 | 135 | 2016 |
| D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies Z Gaieb, S Liu, S Gathiaka, M Chiu, H Yang, C Shao, VA Feher, ... Journal of computer-aided molecular design 32 (1), 1-20, 2018 | 119 | 2018 |
| Acidic and basic drugs in medicinal chemistry: a perspective PS Charifson, WP Walters Journal of medicinal chemistry 57 (23), 9701-9717, 2014 | 109 | 2014 |
| Going further than Lipinski's rule in drug design WP Walters Expert opinion on drug discovery 7 (2), 99-107, 2012 | 91 | 2012 |
| Filtering databases and chemical libraries PS Charifson, WP Walters Journal of computer-aided molecular design 16 (5-6), 311-323, 2002 | 86 | 2002 |
| Guiding molecules towards drug-likeness. WJ Egan, WP Walters, MA Murcko Current Opinion in Drug Discovery & Development 5 (4), 540-549, 2002 | 72 | 2002 |
| D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings Z Gaieb, CD Parks, M Chiu, H Yang, C Shao, WP Walters, MH Lambert, ... Journal of computer-aided molecular design 33 (1), 1-18, 2019 | 64 | 2019 |
| Rethinking drug design in the artificial intelligence era P Schneider, WP Walters, AT Plowright, N Sieroka, J Listgarten, ... Nature Reviews Drug Discovery 19 (5), 353-364, 2020 | 62 | 2020 |
| Virtual chemical libraries: miniperspective WP Walters Journal of Medicinal Chemistry 62 (3), 1116-1124, 2018 | 57 | 2018 |
| Kinase chemogenomics: targeting the human kinome for target validation and drug discovery. E ter Haar, WP Walters, S Pazhanisamy, P Taslimi, AC Pierce, GW Bemis, ... Mini reviews in medicinal chemistry 4 (3), 235, 2004 | 45 | 2004 |
