Deep kernel learning improves molecular fingerprint prediction from tandem mass spectra

MOTIVATION: Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but these libraries are vastly incomplete; in silico methods search in structure databases, allowing us to overcome this limitation. The best-performing in silico methods use machine learning to pred...

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Detalles Bibliográficos
Autor principal: Dührkop, Kai
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2022
Materias:
ISCB/Ismb 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9235503/
https://www.ncbi.nlm.nih.gov/pubmed/35758813
http://dx.doi.org/10.1093/bioinformatics/btac260

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9235503/
https://www.ncbi.nlm.nih.gov/pubmed/35758813
http://dx.doi.org/10.1093/bioinformatics/btac260

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