NRGSuite-Qt: a PyMOL plugin for high-throughput virtual screening, molecular docking, normal-mode analysis, the study of molecular interactions, and the detection of binding-site similarities.

ABSTRACT:

Summary

We introduce NRGSuite-Qt, a PyMOL plugin, that provides a comprehensive toolkit for macromolecular cavity detection, virtual screening, small-molecule docking, normal mode analysis, analyses of molecular interactions, and detection of binding-site similarities. This complete redesign of the original NRGSuite (restricted to cavity detection and small-molecule docking) integrates five new functionalities: protein-protein and protein-ligand interaction analysis using Surfaces, ultra-massive virtual screening with NRGRank, binding-site similarity detection with IsoMIF, normal mode analysis using NRGTEN, and mutational studies through integration with the Modeler Suite. By merging these advanced tools into a cohesive platform, NRGSuite-Qt simplifies visualization and streamlines

SUBMITTER: Galdino GT 

PROVIDER: S-EPMC12177131 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature