An end-to-end deep learning framework for translating mass spectra to de-novo molecules

Elucidating the structure of a chemical compound is a fundamental task in chemistry with applications in multiple domains including drug discovery, precision medicine, and biomarker discovery. The common practice for elucidating the structure of a compound is to obtain a mass spectrum and subsequent...

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Detalles Bibliográficos
Autores principales: Litsa, Eleni E., Chenthamarakshan, Vijil, Das, Payel, Kavraki, Lydia E.
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/PMC10290119/
https://www.ncbi.nlm.nih.gov/pubmed/37353554
http://dx.doi.org/10.1038/s42004-023-00932-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10290119/
https://www.ncbi.nlm.nih.gov/pubmed/37353554
http://dx.doi.org/10.1038/s42004-023-00932-3

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