Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings

Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings

AbstractLigand-based drug design methods are thought to require large experimental datasets to become useful for virtual screening. In this work, we propose a computational strategy to design novel inhibitors of coronavirus main protease, Mpro. The pipeline integrates publicly available screening an...

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Bibliographic Details
Main Authors: Jie Dong, Mihayl Varbanov, Stéphanie Philippot, Fanny Vreken, Wen-bin Zeng, Vincent Blay
Format: Article
Language:English
Published: Taylor & Francis Group 2023-12-01
Series:Journal of Enzyme Inhibition and Medicinal Chemistry
Subjects:
Coronavirus
ligand-based drug design
machine learning
cheminformatics
drug discovery
Online Access:https://www.tandfonline.com/doi/10.1080/14756366.2022.2132486

Internet

https://www.tandfonline.com/doi/10.1080/14756366.2022.2132486

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