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

Ligand-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, M(pro). The pipeline integrates publicly available screening and bind...

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Detalles Bibliográficos
Autores principales: Dong, Jie, Varbanov, Mihayl, Philippot, Stéphanie, Vreken, Fanny, Zeng, Wen-bin, Blay, Vincent
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Taylor & Francis 2022
Materias:
Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9621234/
https://www.ncbi.nlm.nih.gov/pubmed/36305272
http://dx.doi.org/10.1080/14756366.2022.2132486

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9621234/
https://www.ncbi.nlm.nih.gov/pubmed/36305272
http://dx.doi.org/10.1080/14756366.2022.2132486

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