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J Mol Graph Model. 2011 Feb;29(5):773-6. doi: 10.1016/j.jmgm.2010.10.007. Epub 2010 Nov 3.

POVME: an algorithm for measuring binding-pocket volumes.

Author information

1
Department of Chemistry & Biochemistry, University of California San Diego, La Jolla, CA 92093-0365, USA. jdurrant@ucsd.edu

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.

PMID:
21147010
PMCID:
PMC3063076
DOI:
10.1016/j.jmgm.2010.10.007
[Indexed for MEDLINE]
Free PMC Article

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