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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]

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.

• 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

• Official website