Similarity-based approaches to virtual screening

被引：22

作者：

Willett, P

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：

BIOCHEMICAL SOCIETY TRANSACTIONS | 2003年 / 31卷

关键词：

chemical database; fingerprint; maximum common substructure; molecular similarity; similarity searching; Tanimoto coefficient; virtual screening;

D O I：

10.1042/bst0310603

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Current similarity measures for virtual screening are based on the use of molecular fingerprints and the Tanimoto coefficient. This paper describes two ways in which one can increase the effectiveness of similarity-based virtual screening: using similarity coefficients other than the Tanimoto coefficient for the comparison of molecular fingerprints; and using a graph-theoretic similarity measure based on the largest substructure common to a pair of molecules.

引用

页码：603 / 606

页数：4

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