Surface-informed diffusion docking that places ligands in a pocket defined by a reference ligand, then rescores poses with the SurfDock screen model.
Defaults generate 20 poses and return the top 5 rescored poses. Adjust sampling or pass advanced options only when needed.
Provide a protein structure (PDB ID or upload) and a reference ligand SDF that defines the binding pocket for SurfDock.
Enter a SMILES string or upload an SDF for the ligand SurfDock should dock into the pocket.