DeltaDelta neural networks for lead optimization of small molecule potency

The capability to rank different potential drug molecules against a protein target for potency has always been a fundamental challenge in computational chemistry due to its importance in drug design. While several simulation-based methodologies exist, they are hard to use prospectively and thus pred...

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Detalles Bibliográficos
Autores principales: Jiménez-Luna, José, Pérez-Benito, Laura, Martínez-Rosell, Gerard, Sciabola, Simone, Torella, Rubben, Tresadern, Gary, De Fabritiis, Gianni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7066671/
https://www.ncbi.nlm.nih.gov/pubmed/32190246
http://dx.doi.org/10.1039/c9sc04606b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7066671/
https://www.ncbi.nlm.nih.gov/pubmed/32190246
http://dx.doi.org/10.1039/c9sc04606b

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