| ZINC− a free database of commercially available compounds for virtual screening JJ Irwin, BK Shoichet Journal of chemical information and modeling 45 (1), 177-182, 2005 | 5033 | 2005 |
| ZINC 15–ligand discovery for everyone T Sterling, JJ Irwin Journal of chemical information and modeling 55 (11), 2324-2337, 2015 | 3467 | 2015 |
| ZINC: a free tool to discover chemistry for biology JJ Irwin, T Sterling, MM Mysinger, ES Bolstad, RG Coleman Journal of chemical information and modeling 52 (7), 1757-1768, 2012 | 3047 | 2012 |
| Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking MM Mysinger, M Carchia, JJ Irwin, BK Shoichet Journal of medicinal chemistry 55 (14), 6582-6594, 2012 | 2316 | 2012 |
| Relating protein pharmacology by ligand chemistry MJ Keiser, BL Roth, BN Armbruster, P Ernsberger, JJ Irwin, BK Shoichet Nature biotechnology 25 (2), 197-206, 2007 | 2302 | 2007 |
| Predicting new molecular targets for known drugs MJ Keiser, V Setola, JJ Irwin, C Laggner, AI Abbas, SJ Hufeisen, ... Nature 462 (7270), 175-181, 2009 | 1953 | 2009 |
| Benchmarking sets for molecular docking N Huang, BK Shoichet, JJ Irwin Journal of medicinal chemistry 49 (23), 6789-6801, 2006 | 1603 | 2006 |
| Ultra-large library docking for discovering new chemotypes J Lyu, S Wang, TE Balius, I Singh, A Levit, YS Moroz, MJ O’Meara, T Che, ... Nature 566 (7743), 224-229, 2019 | 894 | 2019 |
| ZINC20—a free ultralarge-scale chemical database for ligand discovery JJ Irwin, KG Tang, J Young, C Dandarchuluun, BR Wong, M Khurelbaatar, ... Journal of chemical information and modeling 60 (12), 6065-6073, 2020 | 749 | 2020 |
| Lead discovery using molecular docking BK Shoichet, SL McGovern, B Wei, JJ Irwin Current opinion in chemical biology 6 (4), 439-446, 2002 | 711 | 2002 |
| An aggregation advisor for ligand discovery JJ Irwin, D Duan, H Torosyan, AK Doak, KT Ziebart, T Sterling, ... Journal of medicinal chemistry 58 (17), 7076-7087, 2015 | 443 | 2015 |
| A practical guide to large-scale docking BJ Bender, S Gahbauer, A Luttens, J Lyu, CM Webb, RM Stein, EA Fink, ... Nature protocols 16 (10), 4799-4832, 2021 | 418 | 2021 |
| Structure-based discovery of β2-adrenergic receptor ligands P Kolb, DM Rosenbaum, JJ Irwin, JJ Fung, BK Kobilka, BK Shoichet Proceedings of the National Academy of Sciences 106 (16), 6843-6848, 2009 | 360 | 2009 |
| Ligand discovery from a dopamine D3 receptor homology model and crystal structure J Carlsson, RG Coleman, V Setola, JJ Irwin, H Fan, A Schlessinger, A Sali, ... Nature chemical biology 7 (11), 769-778, 2011 | 355 | 2011 |
| Automated docking screens: a feasibility study JJ Irwin, BK Shoichet, MM Mysinger, N Huang, F Colizzi, P Wassam, ... Journal of medicinal chemistry 52 (18), 5712-5720, 2009 | 321 | 2009 |
| Docking screens for novel ligands conferring new biology: Miniperspective JJ Irwin, BK Shoichet Journal of medicinal chemistry 59 (9), 4103-4120, 2016 | 297 | 2016 |
| Quantifying biogenic bias in screening libraries J Hert, JJ Irwin, C Laggner, MJ Keiser, BK Shoichet Nature chemical biology 5 (7), 479-483, 2009 | 296 | 2009 |
| Virtual discovery of melatonin receptor ligands to modulate circadian rhythms RM Stein, HJ Kang, JD McCorvy, GC Glatfelter, AJ Jones, T Che, ... Nature 579 (7800), 609-614, 2020 | 290 | 2020 |
| Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors RS Ferreira, A Simeonov, A Jadhav, O Eidam, BT Mott, MJ Keiser, ... Journal of medicinal chemistry 53 (13), 4891-4905, 2010 | 284 | 2010 |
| Covalent docking of large libraries for the discovery of chemical probes N London, RM Miller, JJ Irwin, O Eidam, L Gibold, R Bonnet, BK Shoichet, ... Biophysical Journal 106 (2), 264a, 2014 | 275 | 2014 |
Brian ShoichetProfessor of Pharmaceutical Chemistry, University of California, San FranciscoVerified email at cgl.ucsf.edu
