ZINC: A Free Tool to Discover Chemistry for Biology

被引：1883
作者：
Irwin, John J. [1 ]
Sterling, Teague [1 ]
Mysinger, Michael M. [1 ]
Bolstad, Erin S. [1 ]
Coleman, Ryan G. [1 ]
机构：
[1] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94158 USA
来源：
JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2012年 / 52卷 / 07期
关键词：
SCF SOLVATION; FREE-ENERGIES; DATABASE; DOCKING; MODEL; PREDICTION; DESIGN; IMPACT; ENZYME; LEADS;
D O I：
10.1021/ci3001277
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
ZINC is a free public resource for ligand discovery. The database contains over twenty million commercially available molecules in biologically relevant representations that may be downloaded in popular ready-to-dock formats and subsets. The Web site also enables searches by structure, biological activity, physical property, vendor, catalog number, name, and CAS number. Small custom subsets may be created, edited, shared, docked, downloaded, and conveyed to a vendor for purchase. The database is maintained and curated for a high purchasing success rate and is freely available at zinc.docking.org.
引用
收藏
页码：1757 / 1768
页数：12
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