对接(动物)
蛋白质-配体对接
虚拟筛选
软件
计算生物学
计算机科学
药物发现
生物信息学
生物
程序设计语言
医学
护理部
作者
Garrett M. Morris,Marguerita Lim-Wilby
出处
期刊:Methods in molecular biology
日期:2008-01-01
卷期号:: 365-382
被引量:580
标识
DOI:10.1007/978-1-59745-177-2_19
摘要
Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate dockings. Docking can be used to perform virtual screening on large libraries of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the target, which is invaluable in lead optimization. The setting up of the input structures for the docking is just as important as the docking itself, and analyzing the results of stochastic search methods can sometimes be unclear. This chapter discusses the background and theory of molecular docking software, and covers the usage of some of the most-cited docking software.
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