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| 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 protein-ligand 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 strong sampling power and outperformed other commercial and academic alternatives, including, notably Autodock Vina.[5] According to a review from 2017, LeDock was noted for its effectiveness in sampling ligand conformational space, identifying near-native binding poses, and having a flexible docking protocol. 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". Lephar Research (Archived). 2014-06-12. Archived from the original on 2014-12-17. Retrieved 2023-08-22.
- ^ Wang Z, Sun H, Yao X, Li D, Xu L, Li Y, Tian S, Hou T (2016). "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. Bibcode:2016PCCP...1812964W. doi:10.1039/C6CP01555G. PMID 27108770. S2CID 25603164 – via RSC Publishing.
- ^ Zhao, Hongtao (2021). "User Guide for LeDock" (PDF). Lephar. Archived (PDF) from the original on June 15, 2022. Retrieved August 15, 2023.
- ^ "Applications of LeDock Software". Computational Biology Platform. CD ComputaBio. Retrieved August 15, 2023.
- ^ Wang, Zhe; Sun, Huiyong; Yao, Xiaojun; Li, Dan; Xu, Lei; Li, Youyong; Tian, Sheng; Hou, Tingjun (2016-05-04). "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. doi:10.1039/C6CP01555G. ISSN 1463-9084.
