gnina/gnina
gnina is a molecular docking program with integrated support for scoring and optimizing ligands using convolutional neural networks.
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gnina is a C++ molecular docking program forked from smina and AutoDock Vina. It uses convolutional neural networks to score and optimize ligands in protein binding sites for structure-based drug discovery. The project publishes its methods in peer-reviewed papers and provides usage examples via a Colab notebook and workshop materials.
Frequently asked
- What is gnina/gnina?
- gnina is a molecular docking program with integrated support for scoring and optimizing ligands using convolutional neural networks.
- Is gnina open source?
- Yes — gnina/gnina is open source, released under the Apache-2.0 license.
- What language is gnina written in?
- gnina/gnina is primarily written in C++.
- How popular is gnina?
- gnina/gnina has 1k stars on GitHub.
- Where can I find gnina?
- gnina/gnina is on GitHub at https://github.com/gnina/gnina.