Brian Shoichet
Brian Shoichet
Professor of Pharmaceutical Chemistry, University of California, San Francisco
Verified email at
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
A SARS-CoV-2 protein interaction map reveals targets for drug repurposing
DE Gordon, GM Jang, M Bouhaddou, J Xu, K Obernier, KM White, ...
Nature 583 (7816), 459-468, 2020
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
Virtual screening of chemical libraries
BK Shoichet
Nature 432 (7019), 862-865, 2004
Benchmarking sets for molecular docking
N Huang, BK Shoichet, JJ Irwin
Journal of medicinal chemistry 49 (23), 6789-6801, 2006
Automated docking with grid‐based energy evaluation
EC Meng, BK Shoichet, ID Kuntz
Journal of computational chemistry 13 (4), 505-524, 1992
A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening
SL McGovern, E Caselli, N Grigorieff, BK Shoichet
Journal of medicinal chemistry 45 (8), 1712-1722, 2002
Structure-based discovery of opioid analgesics with reduced side effects
A Manglik, H Lin, DK Aryal, JD McCorvy, D Dengler, G Corder, A Levit, ...
Nature 537 (7619), 185-190, 2016
Large-scale prediction and testing of drug activity on side-effect targets
E Lounkine, MJ Keiser, S Whitebread, D Mikhailov, J Hamon, JL Jenkins, ...
Nature 486 (7403), 361-367, 2012
The global phosphorylation landscape of SARS-CoV-2 infection
M Bouhaddou, D Memon, B Meyer, KM White, VV Rezelj, MC Marrero, ...
Cell 182 (3), 685-712. e19, 2020
Prediction of protein− ligand interactions. Docking and scoring: successes and gaps
AR Leach, BK Shoichet, CE Peishoff
Journal of medicinal chemistry 49 (20), 5851-5855, 2006
A relationship between protein stability and protein function.
BK Shoichet, WA Baase, R Kuroki, BW Matthews
Proceedings of the National Academy of Sciences 92 (2), 452-456, 1995
The promise and peril of chemical probes
CH Arrowsmith, JE Audia, C Austin, J Baell, J Bennett, J Blagg, C Bountra, ...
Nature chemical biology 11 (8), 536-541, 2015
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
A specific mechanism of nonspecific inhibition
SL McGovern, BT Helfand, B Feng, BK Shoichet
Journal of medicinal chemistry 46 (20), 4265-4272, 2003
Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B
TN Doman, SL McGovern, BJ Witherbee, TP Kasten, R Kurumbail, ...
Journal of medicinal chemistry 45 (11), 2213-2221, 2002
Lead discovery using molecular docking
BK Shoichet, SL McGovern, B Wei, JJ Irwin
Current opinion in chemical biology 6 (4), 439-446, 2002
Molecular docking using shape descriptors
BK Shoichet, ID Kuntz, DL Bodian
Journal of computational chemistry 13 (3), 380-397, 1992
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