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LeDock
Original author(s)Lephar
Developer(s)Hongtao Zhao
Initial release12 June 2014; 9 years ago (2014-06-12) (Windows version)[1]
Written inC++
Operating systemLinux, macOS, and Windows
TypeMolecular docking
Websitewww.lephar.com/software.htm

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

References

  1. ^ "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.
  2. ^ 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.
  3. ^ Zhao, Hongtao (2021). "User Guide for LeDock" (PDF). Lephar. Archived (PDF) from the original on June 15, 2022. Retrieved August 15, 2023.
  4. ^ "Applications of LeDock Software". Computational Biology Platform. CD ComputaBio. Retrieved August 15, 2023.

External links

Computational chemistry software
Categories