Molecular recognition and docking algorithms

被引：538
|
作者：
Brooijmans, N [1 ]
Kuntz, ID
机构：
[1] Univ Calif San Francisco, Chem & Chem Biol Grad Program, San Francisco, CA 94143 USA
[2] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94143 USA
来源：
ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE | 2003年 / 32卷
关键词：
scoring functions; search algorithms; thermodynamics of binding; structure-based drug design; virtual screening;
D O I：
10.1146/annurev.biophys.32.110601.142532
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：
Molecular docking is an invaluable tool in modem drug discovery. This review focuses on methodological developments relevant to the field of molecular docking. The forces important in molecular recognition are reviewed and followed by a discussion of how different scoring functions account for these forces. More recent applications of computational chemistry tools involve library design and database screening. Last, we summarize several critical methodological issues that must be addressed in future developments.
引用
收藏
页码：335 / 373
页数：39
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