Why do we need so many chemical similarity search methods?

被引：343

作者：

Sheridan, RP ^{[1
]}

Kearsley, SK ^{[1
]}

机构：

[1] Merck Res Labs, Dept Mol Syst, Rahway, NJ 07065 USA

来源：

DRUG DISCOVERY TODAY | 2002年 / 7卷 / 17期

关键词：

D O I：

10.1016/S1359-6446(02)02411-X

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Computational tools to search chemical structure databases are essential to finding leads early in a drug discovery project. Similarity methods are among the most diverse and most useful. We will present some lessons we have gathered over many years experience with in-house methods on several therapeutic problems. The effectiveness of any similarity method can vary greatly from one biological activity to another in a way that is difficult to predict. Also, any two methods tend to select different subsets of actives from a database, so it is advisable to use several search methods where possible.

引用

页码：903 / 911

页数：9

共 58 条

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