The NRGSuite-Qt PyMOL plugin

NRGSuite-Qt is a PyMOL plug-in for molecular docking and virtual screening using NRGRank, GetCleft, FlexAID and Surfaces. This plug-in was created to facilitate the use the tools developed in Najmanovich’s Reseach Group and was inspired in the NRG suite PyMOL plug-in (ref) for FlexAID.

The plug-in counts with a variaty of functionalities: Binding site defition, docking similaiton with FlexAID and NRGRank, high-throughput screening with NRGRank using the Chemical Component Dictionary (CCD) and the dataset of all approved drugs of DrugBank and ligand interaction visualization using surfaces.

Note

This project is under active development. Please contact rafael.najmanovich@umontreal.ca if you encounter any issues.

Warning

The functionalities related to MODELLER currently only work on the open-source version of PyMOL. If you would like to use these, please follow the Install from scratch instructions below.

Install from scratch:

Prerequisites

This will guide you on how to install PyMOL and NRGSuite

Only install the plugin:

NRGSuite_Qt

Instructions to install NRGSuite if you already have PyMOL

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