Scaffold searching: Automated identification of similar ring systems for the design of combinatorial libraries

被引：19

作者：

Bohl, M

Dunbar, J

Gifford, EM

Heritage, T

Wild, DJ

Willett, P ^{[1
]}

Wilton, DJ

机构：

[1] Univ Sheffield, Krebs Inst Biomolec Res, Sheffield S10 2TN, S Yorkshire, England

[2] Univ Sheffield, Dept Informat Studies, Sheffield S10 2TN, S Yorkshire, England

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 2002年 / 21卷 / 06期

关键词：

combinatorial libraries; geometric searching; ring systems; scaffold searching; shape similarity;

D O I：

10.1002/qsar.200290001

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Rigid ring systems can be used to position receptor-binding functional groups in 3D space and they thus play an increasingly important role in the design of combinatorial libraries. This paper discusses the use of shape-similarity methods to identify ring systems that are structurally similar to, and aligned with, a user-defined target ring system. These systems can be used as alternative scaffolds for the construction of a combinatorial library.

引用

页码：590 / 597

页数：8

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