Brian Shoichet
Brian Shoichet
Professor of Pharmaceutical Chemistry, University of California, San Francisco
Verified email at
TitleCited byYear
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
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
Relating protein pharmacology by ligand chemistry
MJ Keiser, BL Roth, BN Armbruster, P Ernsberger, JJ Irwin, BK Shoichet
Nature biotechnology 25 (2), 197, 2007
Virtual screening of chemical libraries
BK Shoichet
Nature 432 (7019), 862, 2004
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
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
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
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
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, 2012
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
Molecular docking using shape descriptors
BK Shoichet, ID Kuntz, DL Bodian
Journal of Computational Chemistry 13 (3), 380-397, 1992
Identification and prediction of promiscuous aggregating inhibitors among known drugs
J Seidler, SL McGovern, TN Doman, BK Shoichet
Journal of medicinal chemistry 46 (21), 4477-4486, 2003
Lead discovery using molecular docking
BK Shoichet, SL McGovern, B Wei, JJ Irwin
Current opinion in chemical biology 6 (4), 439-446, 2002
Structure-based molecular design
ID Kuntz, EC Meng, BK Shoichet
Accounts of Chemical research 27 (5), 117-123, 1994
Evolution of an antibiotic resistance enzyme constrained by stability and activity trade-offs
X Wang, G Minasov, BK Shoichet
Journal of molecular biology 320 (1), 85-95, 2002
Rapid behavior-based identification of neuroactive small molecules in the zebrafish
D Kokel, J Bryan, C Laggner, R White, CYJ Cheung, R Mateus, D Healey, ...
Nature chemical biology 6 (3), 231, 2010
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, 2015
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