Transformer-based molecular optimization beyond matched molecular pairs

Molecular optimization aims to improve the drug profile of a starting molecule. It is a fundamental problem in drug discovery but challenging due to (i) the requirement of simultaneous optimization of multiple properties and (ii) the large chemical space to explore. Recently, deep learning methods h...

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Detalles Bibliográficos
Autores principales: He, Jiazhen, Nittinger, Eva, Tyrchan, Christian, Czechtizky, Werngard, Patronov, Atanas, Bjerrum, Esben Jannik, Engkvist, Ola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8962145/
https://www.ncbi.nlm.nih.gov/pubmed/35346368
http://dx.doi.org/10.1186/s13321-022-00599-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8962145/
https://www.ncbi.nlm.nih.gov/pubmed/35346368
http://dx.doi.org/10.1186/s13321-022-00599-3

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