化学宇宙数据库GDB - 13中用于虚拟筛选的9.7亿个类药小分子。
970 million druglike small molecules for virtual screening in the chemical universe database GDB-13.
作者信息
Blum Lorenz C, Reymond Jean-Louis
机构信息
Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland.
出版信息
J Am Chem Soc. 2009 Jul 1;131(25):8732-3. doi: 10.1021/ja902302h.
PMID:19505099
Abstract
GDB-13 enumerates small organic molecules containing up to 13 atoms of C, N, O, S, and Cl following simple chemical stability and synthetic feasibility rules. With 977,468,314 structures, GDB-13 is the largest publicly available small organic molecule database to date.
摘要
GDB - 13依据简单的化学稳定性和合成可行性规则，列举了包含至多13个碳、氮、氧、硫和氯原子的小有机分子。GDB - 13拥有977,468,314个结构，是迄今为止最大的公开可用的小有机分子数据库。
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