970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

被引：606

作者：

Blum, Lorenz C. ^{[1
]}

Reymond, Jean-Louis ^{[1
]}

机构：

[1] Univ Bern, Dept Chem & Biochem, CH-3012 Bern, Switzerland

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2009年 / 131卷 / 25期

基金：

瑞士国家科学基金会;

关键词：

DE-NOVO DESIGN; GENETIC ALGORITHM; EVOLUTIONARY ALGORITHM; ORGANIC-MOLECULES; MEDIAN MOLECULES; DISCOVERY; EXPLORATION; GENERATION; CLASSIFICATION; STEREOISOMERS;

D O I：

10.1021/ja902302h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：8732 / +

页数：3

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