Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virus

Molecular docking of 234 unique compounds identified in the softwood bark (W set) is presented with a focus on their inhibition potential to the main protease of the SARS-CoV-2 virus 3CL(pro) (6WQF). The docking results are compared with the docking results of 866 COVID19-related compounds (S set)....

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Detalles Bibliográficos
Autores principales: Jablonský, Michal, Štekláč, Marek, Majová, Veronika, Gall, Marián, Matúška, Ján, Pitoňák, Michal, Bučinský, Lukáš
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Published by Elsevier B.V. 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9233873/
https://www.ncbi.nlm.nih.gov/pubmed/35810518
http://dx.doi.org/10.1016/j.bpc.2022.106854

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9233873/
https://www.ncbi.nlm.nih.gov/pubmed/35810518
http://dx.doi.org/10.1016/j.bpc.2022.106854

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