PyVOL: a PyMOL plugin for visualization, comparison, and volume calculation of drug-binding sites

MotivationBinding pocket volumes are a simple yet important predictor of small molecule binding; however, generating visualizations of pocket topology and performing meaningful volume comparisons can be difficult with available tools. Current programs for accurate volume determination rely on extensive user input to define bulk solvent boundaries and to partition cavities into subpockets, increasing inter-user variability in measurements as well as time demands. ResultsWe developed PyVOL, a python package with a PyMOL interface and GUI, to visualize, to characterize, and to compare binding pockets. PyVOLs pocket identification algorithm is designed to maximize reproducibility through minimization of user-provided parameters, avoidance of grid-based methods, and automated subpocket identification. This approach permits efficient, scalable volume calculations. AvailabilityPyVOL is released under the MIT License. Source code and documentation are available through github (https://github.com/schlessingerlab/pyvol/) with distribution through PyPI (bio-pyvol). Contactavner.schlessinger@mssm.edu, arvin.dar@mssm.edu