PoseFilter: a PyMOL plugin for filtering and analyzing small molecule docking in symmetric binding sites

被引:6
|
作者
Williams, Justine C. [1 ]
Kalyaanamoorthy, Subha [1 ]
机构
[1] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada
关键词
D O I
10.1093/bioinformatics/btab188
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
A 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.
引用
收藏
页码:3367 / 3368
页数:2
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