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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Oxford University Press
2021
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| Materias: | |
| 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 |