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
Gabriel Tiago Galdino, Thomas DesCôteaux, Natália Teruel, Rafaël Najmanovich · bioRxiv (Cold Spring Harbor Laboratory) · 2025
Abstract Summary We introduce NRGSuite-Qt, a PyMOL plugin that provides a comprehensive toolkit for protein modeling, virtual screening, normal mode analysis, and binding-site similarity calculations. Building on the original NRGSuite plugin for FlexAID, this updated version 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 Modeller Suite. By merging these advanced tools into a cohesive platform, NRGSuite-Qt streamlines complex workflows and facilitates high-throughput computational studies within a single interface. Additionally, we benchmark a newer version of the Elastic Network Contact Model for normal mode analysis method ENCoM, utilizing the same 40 atom-type pairwise interaction matrix that is used in all other software. This version outperforms the default model in multiple benchmarking tests. Availability The Installation guide and tutorial is available at https://nrg-qt.readthedocs.io/ Contact [email protected]