Leveraging molecular structure and bioactivity with chemical language models for de novo drug design

Generative chemical language models (CLMs) can be used for de novo molecular structure generation by learning from a textual representation of molecules. Here, we show that hybrid CLMs can additionally leverage the bioactivity information available for the training compounds. To computationally desi...

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Detalles Bibliográficos
Autores principales: Moret, Michael, Pachon Angona, Irene, Cotos, Leandro, Yan, Shen, Atz, Kenneth, Brunner, Cyrill, Baumgartner, Martin, Grisoni, Francesca, Schneider, Gisbert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9825622/
https://www.ncbi.nlm.nih.gov/pubmed/36611029
http://dx.doi.org/10.1038/s41467-022-35692-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9825622/
https://www.ncbi.nlm.nih.gov/pubmed/36611029
http://dx.doi.org/10.1038/s41467-022-35692-6

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