DiffDock: Molecular Docking with Diffusion Models

"Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction."

Source: github.com/davila7/claude-code-templates/tree/main/cli-tool/components/skills/scientific/diffdock · License: MIT