diffdock
DiffDock is a diffusion-based molecular docking tool that predicts protein-ligand binding poses without requiring a predefined binding site. Use it when the binding site is unknown, when traditional docking fails, or when exploring multiple binding modes. Pipeline: prepare protein (PDB) and ligand (SMILES/SDF) inputs → run DiffDock inference → analyze confidence-ranked poses → visualize in PyMOL or NGLview.
Installation and usage
DiffDock is a diffusion-based molecular docking tool that predicts protein-ligand binding poses without requiring a predefined binding site. Use it when the binding site is unknown, when traditional docking fails, or when exploring multiple binding modes. Pipeline: prepare protein (PDB) and ligand (SMILES/SDF) inputs → run DiffDock inference → analyze confidence-ranked poses → visualize in PyMOL or NGLview.
安裝後，您可以通過在終端運行以下命令來使用此技能：
skills use diffdock