John J. Irwin
John J. Irwin
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Cited by
Cited by
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
ZINC 15–ligand discovery for everyone
T Sterling, JJ Irwin
Journal of chemical information and modeling 55 (11), 2324-2337, 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
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
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
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
Benchmarking sets for molecular docking
N Huang, BK Shoichet, JJ Irwin
Journal of medicinal chemistry 49 (23), 6789-6801, 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
Lead discovery using molecular docking
BK Shoichet, SL McGovern, B Wei, JJ Irwin
Current opinion in chemical biology 6 (4), 439-446, 2002
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
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
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
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
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
Quantifying biogenic bias in screening libraries
J Hert, JJ Irwin, C Laggner, MJ Keiser, BK Shoichet
Nature chemical biology 5 (7), 479-483, 2009
Docking screens for novel ligands conferring new biology: Miniperspective
JJ Irwin, BK Shoichet
Journal of medicinal chemistry 59 (9), 4103-4120, 2016
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
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
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
Structure-Based Discovery of A2A Adenosine Receptor Ligands
J Carlsson, L Yoo, ZG Gao, JJ Irwin, BK Shoichet, KA Jacobson
Journal of medicinal chemistry 53 (9), 3748-3755, 2010
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