AutoDock Vina
Classic small-molecule docking with an empirical scoring function.
Developer: Scripps Research (CCSB)
Overview
- Developer
- Scripps Research (CCSB)
- Category
- Docking and affinity estimation
- Commercial rights
- Commercial OK
- Commercial cost
- Free commercially
- Compute
- CPU
- Open weights
- Yes
- Last verified
Capabilities
Small-molecule docking. Input: receptor PDBQT + ligand + search box; output: docked poses with an empirical affinity score - the baseline for pocket-level triage, not for protein-protein work.
When to use it
Still the default for cheap small-molecule pose generation on CPU. Its scores rank poses poorly as affinities and it is not meant for protein-protein or antibody work.
Input / Output
- Input
- receptor PDBQT + ligand + search box
- Output
- docked poses with an empirical affinity score - the baseline for pocket-level triage, not for protein-protein work
Compute
Commercial Licensing
Commercial rights — may a company use it?
Commercial use OKLicence as writtenApache License 2.0
Apache-2.0 LICENSE file in the repo; permissive.
The licence read at the source allows use by a company. Attribution or copyleft conditions may still apply — read the note.
Commercial cost — is commercial use free of charge?
Free for commercial useNothing to pay: the licence read at the source grants commercial use with no fee, and the code and weights are public downloads. You still pay for your own compute.
Price and rights are separate: this panel is about money, the panel above is about permission.
- Commercial OK ≠ Free of charge. A tool can be licensed for company use and still need a paid licence for a dependency (BindCraft → PyRosetta).
- Free download ≠ Commercially licensed. Weights you can download at no cost may still forbid commercial use (AlphaFold 3).
- Unverified ≠ Commercially permitted. If no published statement settles it, treat it as unknown — not as a yes.
- Every component counts. Each status considers the code licence, the model-weights terms, required dependencies and any terms of use.
Model Weights
Open weights. A separate weights licence is Not documented as its own field; where weights carry different terms from the code, that is stated in the licence explanation above.
Dependencies
Not documented as a separate field. Any dependency that affects commercial use (for example a paid PyRosetta licence) is named in the licence and cost explanations above.
Official References
- Official site / repo
- github.com/ccsb-scripps/AutoDock-Vina
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