Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations

Inhibiting the biological activity of SARS-CoV-2 Mpro can prevent viral replication. In this context, a hybrid approach using knowledge- and physics-based methods was proposed to characterize potential inhibitors for SARS-CoV-2 Mpro. Initially, supervised machine learning (ML) models were trained to...

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Detalles Bibliográficos
Autores principales: Nguyen, Trung Hai, Tam, Nguyen Minh, Tuan, Mai Van, Zhan, Peng, Vu, Van V., Quang, Duong Tuan, Ngo, Son Tung
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9511900/
https://www.ncbi.nlm.nih.gov/pubmed/36188488
http://dx.doi.org/10.1016/j.chemphys.2022.111709

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9511900/
https://www.ncbi.nlm.nih.gov/pubmed/36188488
http://dx.doi.org/10.1016/j.chemphys.2022.111709

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