De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations

The main protease of SARS-CoV-2 is a critical target for the design and development of antiviral drugs. 2.5 M compounds were used in this study to train an LSTM generative network via transfer learning in order to identify the four best candidates capable of inhibiting the main proteases in SARS-CoV...

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Detalles Bibliográficos
Autores principales: Arshia, Amir Hossein, Shadravan, Shayan, Solhjoo, Aida, Sakhteman, Amirhossein, Sami, Ashkan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Ltd. 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8545757/
https://www.ncbi.nlm.nih.gov/pubmed/34739968
http://dx.doi.org/10.1016/j.compbiomed.2021.104967

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8545757/
https://www.ncbi.nlm.nih.gov/pubmed/34739968
http://dx.doi.org/10.1016/j.compbiomed.2021.104967

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