A review of protein-small molecule docking methods

被引：601

作者：

Taylor, RD

Jewsbury, PJ

Essex, JW ^{[1
]}

机构：

[1] Univ Southampton, Dept Chem, Southampton SO17 1BJ, Hants, England

[2] AstraZeneca, Macclesfield SK10 4TG, Cheshire, England

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2002年 / 16卷 / 03期

关键词：

lead optimisation; molecular docking; protein-ligand complexes; scoring; virtual screening;

D O I：

10.1023/A:1020155510718

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 [生物化学与分子生物学]; 081704 [应用化学];

摘要：

The binding of small molecule ligands to large protein targets is central to numerous biological processes. The accurate prediction of the binding modes between the ligand and protein, (the docking problem) is of fundamental importance in modern structure-based drug design. An overview of current docking techniques is presented with a description of applications including single docking experiments and the virtual screening of databases.

引用

页码：151 / 166

页数：16

共 145 条

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OPTIMAL PROTOCOL AND TRAJECTORY VISUALIZATION FOR CONFORMATIONAL SEARCHES OF PEPTIDES AND PROTEINS [J].