Molecular optimization by capturing chemist’s intuition using deep neural networks

A main challenge in drug discovery is finding molecules with a desirable balance of multiple properties. Here, we focus on the task of molecular optimization, where the goal is to optimize a given starting molecule towards desirable properties. This task can be framed as a machine translation proble...

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Detalles Bibliográficos
Autores principales: He, Jiazhen, You, Huifang, Sandström, Emil, Nittinger, Eva, Bjerrum, Esben Jannik, Tyrchan, Christian, Czechtizky, Werngard, Engkvist, Ola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7980633/
https://www.ncbi.nlm.nih.gov/pubmed/33743817
http://dx.doi.org/10.1186/s13321-021-00497-0

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7980633/
https://www.ncbi.nlm.nih.gov/pubmed/33743817
http://dx.doi.org/10.1186/s13321-021-00497-0

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