Lead discovery using molecular docking

被引：367

作者：

Shoichet, BK ^{[1
]}

McGovern, SL ^{[1
]}

Wei, BQ ^{[1
]}

Irwin, JJ ^{[1
]}

机构：

[1] Northwestern Univ, Dept Mol Pharmacol & Biol Chem, Chicago, IL 60611 USA

来源：

CURRENT OPINION IN CHEMICAL BIOLOGY | 2002年 / 6卷 / 04期

关键词：

D O I：

10.1016/S1367-5931(02)00339-3

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：

As the structures of more and more proteins and nucleic acids become available, molecular docking is increasingly considered for lead discovery. Recent studies consider the hit-rate enhancement of docking screens and the accuracy of docking structure predictions. As more structures are determined experimentally, docking against homology-modeled targets also becomes possible for more proteins. With more docking studies being undertaken, the 'drug-likeness' and specificity of docking hits is also being examined.

引用

页码：439 / 446

页数：8

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