https://github.com/quantori/scip-qvina
Quick Vina 2 is a fast and accurate molecular docking tool, attained at accurately accelerating AutoDock Vina. This fork of QVina 2 adds changes that allow it to run as part of DockingFactory.
https://github.com/quantori/scip-qvina
docking drug-discovery molecular-docking virtual-screening
Last synced: 7 months ago
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Quick Vina 2 is a fast and accurate molecular docking tool, attained at accurately accelerating AutoDock Vina. This fork of QVina 2 adds changes that allow it to run as part of DockingFactory.
- Host: GitHub
- URL: https://github.com/quantori/scip-qvina
- Owner: quantori
- License: apache-2.0
- Created: 2022-12-19T13:01:23.000Z (almost 3 years ago)
- Default Branch: main
- Last Pushed: 2022-12-31T11:28:54.000Z (almost 3 years ago)
- Last Synced: 2025-01-07T18:52:05.880Z (9 months ago)
- Topics: docking, drug-discovery, molecular-docking, virtual-screening
- Language: C++
- Homepage:
- Size: 156 KB
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# QuickVina 2
Accurately speed up AutoDock Vina, the famous molecular docking tool.
This is the source code repository and the temporary website until I release a new version and build new nice website.
Quick Vina 2 is a fast and accurate molecular docking tool, attained at accurately accelerating AutoDock Vina. It was tested against 195 protein–ligand complexes that compose the core set of the 2014 release of the PDBbind using default exhaustiveness level of 8, QVina 2 successfully attained up to 20.49-fold acceleration over Vina. The Pearson’s correlation coefficient between Vina’s QVina 2’s binding energy was 0.967 for the first predicted mode and 0.911 for the sum of all predicted modes.
It is also witnessed that QVina 2 is more accurate than GOLD 5.2 and is only slightly less accurate than Dock 6.6. This shows that QVina 2 has paved the way for some high-throughput and sufficiently accurate virtual screening of molecular libraries. This in turn brings great value to the fragment-based computer-aided drug design.
to cite Quick Vina 2 please cite:
Amr Alhossary, Stephanus Daniel Handoko, Yuguang Mu, and Chee-Keong Kwoh. "Fast, Accurate, and Reliable Molecular Docking with QuickVina 2". Bioinformatics first published online February 24, 2015 doi:10.1093/bioinformatics/btv082
## Bundle
This fork of QuickVina 2 adds changes that allow it to run as a part of Quantori DockingFactory. The head project of DockingFactory is [DockingFactory Bundle](https://github.com/quantori/scip-dockingfactory-bundle). Other projects that are also parts of the bundle are:
- [DockingFactory](https://github.com/quantori/scip-dockingfactory)
- [DockingInterface](https://github.com/quantori/scip-dockinginterface)
- [Vina](https://github.com/quantori/scip-vina)
- [Smina](https://github.com/quantori/scip-smina)
- [rDock](https://github.com/quantori/scip-rdock)
## License
Quick Vina 2 is released under [Apache License, Version 2.0](LICENSE)