作者
Jacob D Durrant, César Augusto F de Oliveira, J Andrew McCammon
发表日期
2011/2/1
期刊
Journal of Molecular Graphics and Modelling
卷号
29
期号
5
页码范围
773-776
出版商
Elsevier
简介
Researchers engaged in computer-aided drug design often wish to measure the volume of a ligand-binding pocket in order to predict pharmacology. We have recently developed a simple algorithm, called POVME (POcket Volume MEasurer), for this purpose. POVME is Python implemented, fast, and freely available. To demonstrate its utility, we use the new algorithm to study three members of the matrix-metalloproteinase family of proteins. Despite the structural similarity of these proteins, differences in binding-pocket dynamics are easily identified.
引用总数
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学术搜索中的文章
JD Durrant, CAF de Oliveira, JA McCammon - Journal of Molecular Graphics and Modelling, 2011