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LeDock
From Wikipedia, the free encyclopedia
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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 topic of this article may not meet Wikipedia's notability guidelines for products and services. (June 2017) |
The software can run as a standalone programme or from Jupyter Notebook.[5] It supports the Tripos Mol2 file format.
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Methodology
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.
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See also
References
External links
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