John J. Irwin
John J. Irwin
Verifierad e-postadress på cgl.ucsf.edu - Startsida
TitelCiteras avÅr
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
29862005
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
14442012
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
12382009
Benchmarking sets for molecular docking
N Huang, BK Shoichet, JJ Irwin
Journal of medicinal chemistry 49 (23), 6789-6801, 2006
11312006
Relating protein pharmacology by ligand chemistry
MJ Keiser, BL Roth, BN Armbruster, P Ernsberger, JJ Irwin, BK Shoichet
Nature biotechnology 25 (2), 197, 2007
10912007
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
6292012
Lead discovery using molecular docking
BK Shoichet, SL McGovern, B Wei, JJ Irwin
Current opinion in chemical biology 6 (4), 439-446, 2002
4342002
ZINC 15–ligand discovery for everyone
T Sterling, JJ Irwin
Journal of chemical information and modeling 55 (11), 2324-2337, 2015
3362015
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
2892009
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, 2011
2782011
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
1962010
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
1962009
Quantifying biogenic bias in screening libraries
J Hert, JJ Irwin, C Laggner, MJ Keiser, BK Shoichet
Nature chemical biology 5 (7), 479, 2009
1852009
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
1632010
Docking and chemoinformatic screens for new ligands and targets
P Kolb, RS Ferreira, JJ Irwin, BK Shoichet
Current opinion in biotechnology 20 (4), 429-436, 2009
1602009
Quantifying the relationships among drug classes
J Hert, MJ Keiser, JJ Irwin, TI Oprea, BK Shoichet
Journal of chemical information and modeling 48 (4), 755-765, 2008
1572008
Community benchmarks for virtual screening
JJ Irwin
Journal of computer-aided molecular design 22 (3-4), 193-199, 2008
1532008
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
1512015
Physics-based scoring of protein− ligand complexes: Enrichment of known inhibitors in large-scale virtual screening
N Huang, C Kalyanaraman, JJ Irwin, MP Jacobson
Journal of chemical information and modeling 46 (1), 243-253, 2006
1402006
Comprehensive mechanistic analysis of hits from high-throughput and docking screens against β-lactamase
K Babaoglu, A Simeonov, JJ Irwin, ME Nelson, B Feng, CJ Thomas, ...
Journal of medicinal chemistry 51 (8), 2502-2511, 2008
1362008
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Artiklar 1–20