PoseFilter: a PyMOL plugin for filtering and analyzing small molecule docking in symmetric binding sites
Justine C. Williams, Subha Kalyaanamoorthy
Abstract
SUMMARY: 'PoseFilter' is a PyMOL plugin that assists in analyses and filtering of docked poses. PoseFilter enables automatic detection of symmetric poses from docking outputs and can be accessed using both graphical user interface and command-line options within the PyMOL program. Two methods of analyses, root mean square deviations and interaction fingerprints, are available from this plugin. The capabilities of the plugin are demonstrated using docking outputs from different oligomeric protein-ligand complexes. AVAILABILITY AND IMPLEMENTATION: The plugin can be downloaded from the GitHub page, https://github.com/skalyaanamoorthy/PoseFilter. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.