DiffDock vs AutoDock Vina
DiffDock: Diffusion generative model for molecular docking. AutoDock Vina: Fast, widely used open-source molecular docking engine.
Facts below come from each project's own website, repository and paper. We don't publish benchmark claims here; see the papers for evaluations. Shared tags: docking.
| Field | DiffDock | AutoDock Vina |
|---|---|---|
| Task | Molecular docking (diffusion) | Docking, virtual screening (multi-ligand, batch) |
| Molecular representation | Protein structure (PDB or ESMFold-folded sequence) + ligand SMILES/SDF/MOL2 | 3D structures (scoring function) |
| Open weights | — | — |
| License | MIT | Apache-2.0 |
| Pricing | Open source | Open source |
| Released | 2022-10-04 | 2021-03-01 |
| Paper | Link | Link |
| GitHub | GitHub | GitHub |
| GitHub stars | 1,584 | 1,087 |
| Interface | Docker | — |
License and commercial use
| Field | DiffDock | AutoDock Vina |
|---|---|---|
| Code license | MIT | Apache-2.0 |
| Weights license | — | — |
| Commercial use | Permissive (commercial OK) | Permissive (commercial OK) |
| Answer | Yes. The recorded license is permissive, so closed-source commercial use is allowed if you keep the notices. Details | Yes. The recorded license is permissive, so closed-source commercial use is allowed if you keep the notices. Details |
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