LeDock
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| 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 protein-ligand interactions, that is compatible with Linux, macOS, and Windows.[2][3][4]
The software can run as a standalone programme or from Jupyter Notebook.[5] It supports the Tripos Mol2 file format.
LeDock utilizes a simulated annealing and genetic algorithm approach for facilitating the docking process of ligands with protein targets. The software employs a knowledge-based scoring scheme that is derived from extensive prospective virtual screening campaigns.[6][7][8][9][10] It is categorized as a flexible docking method.[11]
Performance
In a study involving 2,002 protein-ligand complexes, LeDock demonstrated a notable level of accuracy in predicting molecular poses. The Linux version contains command line tools to run automated virtual screening of different large molecular libraries in the cloud.[12][13]
In a performance evaluation of ten docking programs, LeDock demonstrated strong sampling power when compared against other commercial and academic alternatives.[14] 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.