Literature DB >> 21147010

POVME: an algorithm for measuring binding-pocket volumes.

Jacob D Durrant1, César Augusto F de Oliveira, J Andrew McCammon.   

Abstract

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.
Copyright © 2010 Elsevier Inc. All rights reserved.

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Year:  2010        PMID： 21147010      PMCID： PMC3063076          DOI： 10.1016/j.jmgm.2010.10.007

Source DB:  PubMed          Journal:  J Mol Graph Model        ISSN： 1093-3263            Impact factor:   2.518


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