GNINA
Molecular docking with CNN-based pose scoring.
Developer: Koes lab, University of Pittsburgh
Overview
- Developer
- Koes lab, University of Pittsburgh
- Category
- Docking and affinity estimation
- Commercial rights
- Commercial OK
- Commercial cost
- Free commercially
- Compute
- Single GPU
- Open weights
- Yes
- Last verified
Capabilities
Docking with a CNN rescorer. Input: receptor + ligand (and optionally a reference pose); output: poses scored by both the Vina-style function and a convolutional neural network, which usually improves pose ranking.
When to use it
Use when CNN rescoring improves pose selection over Vina. Affinity output is still a score, not a KD, and GPU builds can be awkward to install.
Input / Output
- Input
- receptor + ligand (and optionally a reference pose)
- Output
- poses scored by both the Vina-style function and a convolutional neural network, which usually improves pose ranking
Compute
Single GPU. Other tools with this compute profile →
Commercial Licensing
Commercial rights — may a company use it?
Commercial use OKLicence as writtenApache License 2.0 (LICENSE.APACHE)
The repo's license file LICENSE.APACHE is Apache-2.0, reported by the GitHub license API. Bundled dependencies (e.g. OpenBabel) may carry their own copyleft terms and should be checked before redistribution.
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/gnina/gnina
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