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Bioinformatics. 2015 Dec 1;31(23):3856-8. doi: 10.1093/bioinformatics/btv458. Epub 2015 Aug 6.

NRGsuite: a PyMOL plugin to perform docking simulations in real time using FlexAID.

Author information

1
Department of Biochemistry, Faculty of Medicine and Health Sciences, University of Sherbrooke, Sherbrooke, Canada.

Abstract

Ligand protein docking simulations play a fundamental role in understanding molecular recognition. Herein we introduce the NRGsuite, a PyMOL plugin that permits the detection of surface cavities in proteins, their refinements, calculation of volume and use, individually or jointly, as target binding-sites for docking simulations with FlexAID. The NRGsuite offers the users control over a large number of important parameters in docking simulations including the assignment of flexible side-chains and definition of geometric constraints. Furthermore, the NRGsuite permits the visualization of the docking simulation in real time. The NRGsuite give access to powerful docking simulations that can be used in structure-guided drug design as well as an educational tool. The NRGsuite is implemented in Python and C/C++ with an easy to use package installer. The NRGsuite is available for Windows, Linux and MacOS.

AVAILABILITY AND IMPLEMENTATION:

http://bcb.med.usherbrooke.ca/flexaid.

CONTACT:

rafael.najmanovich@usherbroke.ca.

SUPPLEMENTARY INFORMATION:

Supplementary data are available at Bioinformatics online.

PMID:
26249810
PMCID:
PMC4653388
DOI:
10.1093/bioinformatics/btv458
[Indexed for MEDLINE]
Free PMC Article

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