Molecular Docking

Provides comprehensive API access to the ZINC database, a UCSF-maintained repository of 230M+ purchasable chemical compounds. Supports searching by ZINC ID or SMILES notation, similarity searches, random sampling, and downloading 3D structures for molecular docking studies in drug discovery workflows.

DiffDock is a molecular docking skill for computational drug discovery. It helps predict how small molecule ligands bind to protein targets using diffusion-based deep learning, providing binding pose predictions and confidence scores for structure-based drug design workflows.