molecular-docking

【数据与研究】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.

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