Software:LeDock
| Original author(s) | Lephar |
|---|---|
| Developer(s) | Hongtao Zhao |
| Initial release | 12 June 2014 (Windows version)[1] |
| Written in | C++ |
| Operating system | Linux, macOS, and Windows |
| Type | Molecular docking |
| Website | www |
LeDock is a molecular docking software designed for ligand-protein interactions, compatible with Linux, macOS, and Windows.[2][3][4] It supports the Tripos Mol2 file format and employs a simulated annealing and genetic algorithm approach for docking. Utilizing a knowledge-based scoring scheme, it is categorized as a flexible docking method.
Performance
In performance evaluations, LeDock demonstrated accuracy in predicting molecular poses and outperformed AutoDock Vina in screening for inhibitors of Mycobacterium tuberculosis DNA gyrase B. It was noted for its effectiveness in sampling ligand conformational space, identifying near-native binding poses, and having a flexible docking protocol, according to a 2017 review. The Linux version includes tools for high-throughput virtual screening in the cloud.
See also
- Drug design
- Macromolecular docking
- Molecular mechanics
- Molecular modelling
- Protein structure
- Protein design
- List of software for molecular mechanics modeling
- List of protein-ligand docking software
- Molecular design software
- Lead Finder
- Virtual screening
- Scoring functions for docking
References
- ↑ "Lephar Research is pleased to announce the release of Windows version of LeDock". 2014-06-12. http://lephar.com/.
- ↑ "Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power". Physical Chemistry Chemical Physics 18 (18): 12964–12975. 2016. doi:10.1039/C6CP01555G. PMID 27108770. Bibcode: 2016PCCP...1812964W.
- ↑ Zhao, Hongtao (2021). "User Guide for LeDock". http://www.lephar.com/download/LeDock.pdf.
- ↑ "Applications of LeDock Software". CD ComputaBio. https://www.computabio.com/applications-of-ledock-software.html.
External links
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