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PyMol

  • DockingPie: DockingPie is a PyMOL plugin that offers a graphical interface for molecular and consensus docking analyses, integrating docking programs like Smina, Autodock Vina, RxDock, and ADFR.
    Code Last Commit Publication
  • iPBAVizu: iPBA: a tool for protein structure comparison using sequence alignment strategies
    Publication Link
  • ProBis H2O plugin: ProBis H2O is a plugin for PyMOL that identifies conserved water sites in protein structures for drug design, supporting PyMOL version 2.3 and above on Linux and Windows.
    Publication Link
  • ProBis H2O-MD plugin: ProBiS H2O MD Approach for Identification of Conserved Water Sites in Protein Structures for Drug Design
    Publication Link
  • ProBis plugin: The ProBis plugin for PyMOL and UCSF Chimera enables users to detect protein binding sites, developed to work on Linux and tested in Windows environments, supporting PyMOL version 1.7.0.0 and UCSF Chimera version 1.11.
    Publication Link

AI

  • ChatMol: An Agent for Molecular Modeling and Computation Powered by LLMs
    Code Last Commit Publication

Docking

  • NRGSuite:
    Link