Medical & Healthcare
DiffDock
Predict small-molecule binding poses with DiffDock-L (Corso et al. 2023/2024, github.com/gcorso/DiffDock) — blind diffusion docking that places a ligand into a protein pocket without a predefined search box and ranks the samples with a learned confidence model. Reach for this skill to dock a SMILES or SDF against a PDB, to generate ranked 3D poses for a small fragment library, or to get a starting pose for downstream rescoring. DiffDock predicts geometry, not affinity.
- Publisher / source
- aipoch/open-science (found on GitHub top repositories)
- Upstream record
- aipoch/open-science
- Version
- Version 1
- Published
- Publication review
- Approved for publication
- Content fingerprint
43a40762af778709ce1c8e1abd834543a8a89368bb3e2c758792473c206e7e17