GNINA
Molecular docking with CNN-based pose scoring.
Koes lab, University of Pittsburgh
What it does
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.
Commercial use
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.
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.
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.
Facts
- Maker
- Koes lab, University of Pittsburgh
- Cost for commercial use
- Free for commercial use
- Category
- Docking and affinity estimation
- Compute
- Single GPU
- Open weights
- Yes
- Licence
- Apache License 2.0 (LICENSE.APACHE)
- Official site / repo
- github.com/gnina/gnina
- Last verified
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