molecular-docking

Use when running classical protein-ligand docking with AutoDock Vina, smina, or GNINA, including receptor or ligand preparation, search-box setup, docking, pose analysis, virtual screening, affinity scoring, or GNINA rescoring of DiffDock poses. Trigger terms include docking, PDBQT, binding pose, and protein-ligand.

Independent GitHub snapshot · Automated classification · Original documentation governs