%0 Journal Article %1 Durrant2011POVME %A Durrant, Jacob D. %A de Oliveira, César Augusto F. %A McCammon, J. Andrew %D 2011 %J Journal of Molecular Graphics and Modelling %K binding-site ligand-binding software %N 5 %P 773 - 776 %R http://dx.doi.org/10.1016/j.jmgm.2010.10.007 %T POVME: An algorithm for measuring binding-pocket volumes %U http://www.sciencedirect.com/science/article/pii/S1093326310001555 %V 29 %X 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.

@article{Durrant2011POVME, 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. }, added-at = {2016-04-21T01:07:33.000+0200}, author = {Durrant, Jacob D. and de Oliveira, César Augusto F. and McCammon, J. Andrew}, biburl = {https://www.bibsonomy.org/bibtex/22466e1d47ae58ac064b4142fc55a118b/salotz}, description = {POVME: An algorithm for measuring binding-pocket volumes}, doi = {http://dx.doi.org/10.1016/j.jmgm.2010.10.007}, interhash = {8754681ed8e492c55e0250b69c2b6b5f}, intrahash = {2466e1d47ae58ac064b4142fc55a118b}, issn = {1093-3263}, journal = {Journal of Molecular Graphics and Modelling }, keywords = {binding-site ligand-binding software}, number = 5, pages = {773 - 776}, timestamp = {2016-04-21T01:07:33.000+0200}, title = {POVME: An algorithm for measuring binding-pocket volumes }, url = {http://www.sciencedirect.com/science/article/pii/S1093326310001555}, volume = 29, year = 2011 }