diffdock
K-Dense-AI/scientific-agent-skills
DiffDock is a cutting-edge deep learning tool leveraging diffusion models to predict the 3D binding poses of small molecule ligands to protein targets. It supports structure-based drug discovery, enabling single-complex docking, batch virtual screening, and lead optimization. Users can input protein structures (PDB) or sequences, along with diverse ligand formats (SMILES, SDF, MOL2). The tool outputs predicted poses and confidence scores, making it crucial for identifying potential drug candidates, though it does not predict binding affinity.