Automated discovery of noncovalent inhibitors of SARS-CoV-2 main protease by consensus Deep Docking of 40 billion small molecules

Recent explosive growth of ‘make-on-demand’ chemical libraries brought unprecedented opportunities but also significant challenges to the field of computer-aided drug discovery. To address this expansion of the accessible chemical universe, molecular docking needs to accurately rank billions of chem...

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Detalles Bibliográficos
Autores principales: Gentile, Francesco, Fernandez, Michael, Ban, Fuqiang, Ton, Anh-Tien, Mslati, Hazem, Perez, Carl F., Leblanc, Eric, Yaacoub, Jean Charle, Gleave, James, Stern, Abraham, Wong, Bill, Jean, François, Strynadka, Natalie, Cherkasov, Artem
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8672713/
https://www.ncbi.nlm.nih.gov/pubmed/35024120
http://dx.doi.org/10.1039/d1sc05579h

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8672713/
https://www.ncbi.nlm.nih.gov/pubmed/35024120
http://dx.doi.org/10.1039/d1sc05579h

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