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.
Original author(s) | Lephar |
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Developer(s) | Hongtao Zhao |
Initial release | 12 June 2014[1] | (Windows version)
Written in | C++ |
Operating system | Linux, macOS, and Windows |
Type | Molecular docking |
Website | www |
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.