RxDock

RxDock is a fork of rDock, a fast, versatile and open-source program for docking ligands to proteins and nucleic acids. RxDock started in 2019 with the goal of updating the code for running on modern computer systems (including supercomputers), enabling cross-platform usage, improving the command-line and application programming interfaces, and implementing newer and better performing algorithms.

Tags

c++ c++11 docking drug-design htvs ligand ligands ligand_screening molecular_docking molecular_science protein-drug-interactions protein-ligand-binding-conformation protein-ligand-docking protein-ligand-interactions protein-ligand-interfaces python python3 virtual-screening virtualscreening