Optimizing blood–brain barrier permeation through deep reinforcement learning for de novo drug design

MOTIVATION: The process of placing new drugs into the market is time-consuming, expensive and complex. The application of computational methods for designing molecules with bespoke properties can contribute to saving resources throughout this process. However, the fundamental properties to be optimi...

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Detalles Bibliográficos
Autores principales: Pereira, Tiago, Abbasi, Maryam, Oliveira, José Luis, Ribeiro, Bernardete, Arrais, Joel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2021
Materias:
Biomedical Informatics
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8336597/
https://www.ncbi.nlm.nih.gov/pubmed/34252946
http://dx.doi.org/10.1093/bioinformatics/btab301

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8336597/
https://www.ncbi.nlm.nih.gov/pubmed/34252946
http://dx.doi.org/10.1093/bioinformatics/btab301

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