Chemical similarity searches: when is complexity justified?

被引：43

作者：

Sheridan, Robert P. ^{[1
]}

机构：

[1] Merck Res Labs, Rahway, NJ 07065 USA

来源：

EXPERT OPINION ON DRUG DISCOVERY | 2007年 / 2卷 / 04期

关键词：

lead-hopping; similarity; virtual screening; MOLECULAR SIMILARITY; DESCRIPTOR SPACES; INDEXING LASSI; 2D; CLASSIFICATION; PERFORMANCE; VALIDATION; DATABASES; DESIGN;

D O I：

10.1517/17460441.2.4.423

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Chemical similarity is a very popular method for virtual screening. Similarity methods have been under development for decades and there is a tendency for the newer methods to be more complex (and more computationally expensive). One stated justification for adding complexity is that the methods are better able to 'lead-hop'. However, is this really true? I argue that only some types of complexity are useful in this regard.

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收藏

页码：423 / 430

页数：8

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