SMILES-based deep generative scaffold decorator for de-novo drug design

Molecular generative models trained with small sets of molecules represented as SMILES strings can generate large regions of the chemical space. Unfortunately, due to the sequential nature of SMILES strings, these models are not able to generate molecules given a scaffold (i.e., partially-built mole...

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Detalles Bibliográficos
Autores principales: Arús-Pous, Josep, Patronov, Atanas, Bjerrum, Esben Jannik, Tyrchan, Christian, Reymond, Jean-Louis, Chen, Hongming, Engkvist, Ola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7260788/
https://www.ncbi.nlm.nih.gov/pubmed/33431013
http://dx.doi.org/10.1186/s13321-020-00441-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7260788/
https://www.ncbi.nlm.nih.gov/pubmed/33431013
http://dx.doi.org/10.1186/s13321-020-00441-8

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