Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

POVME 3.0: Software for Mapping Binding Pocket Flexibility

POVME 3.0: Software for Mapping Binding Pocket Flexibility
Taylor Perison, Celia Wong, Clare Zhu, Nathan Hensley, Jeffrey R. Wagner, Rommie E. Amaro, Jesper Sørensen
We present a substantial update to the open-source POVME binding pocket analysis software. New capabilities of POVME 3.0 include a flexible chemical coloring scheme for feature identification, postanalysis tools for comparing large ensembles of pockets (e.g., from molecular dynamics simulations), and the introduction of scripts and methods that facilitate binding pocket comparison and analysis. We envision the use of this software for visualization of binding pocket dynamics, selection of representative structures for ensemble docking, and incorporation of molecular dynamics results into ligand design efforts.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00500

DOI: 10.1021/acs.jctc.7b00500

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