Virtual compound libraries: A new approach to decision making in molecular discovery research

被引：72

作者：

Cramer, RD ^{[1
]}

Patterson, DE ^{[1
]}

Clark, RD ^{[1
]}

Soltanshahi, F ^{[1
]}

Lawless, MS ^{[1
]}

机构：

[1] Tripos Inc, St Louis, MO 63144 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 06期

关键词：

D O I：

10.1021/ci9800209

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Virtual compound libraries, descriptions of all of the structures that might be produced by specified transformations involving specified reagents, are especially useful in molecular discovery when suitably fast and relevant searching techniques are available. Issues to be considered include fundamental data structures, neighborhood searching principles, useful searching approaches and techniques, library definition and construction, algorithmic details of library comparison, and user interfaces.

引用

收藏

页码：1010 / 1023

页数：14

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