Building blocks for automated elucidation of metabolites: natural product-likeness for candidate ranking

BACKGROUND: In metabolomics experiments, spectral fingerprints of metabolites with no known structural identity are detected routinely. Computer-assisted structure elucidation (CASE) has been used to determine the structural identities of unknown compounds. It is generally accepted that a single 1D...

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Detalles Bibliográficos
Autores principales: Jayaseelan, Kalai Vanii, Steinbeck, Christoph
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2014
Materias:
Methodology Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4089557/
https://www.ncbi.nlm.nih.gov/pubmed/24996690
http://dx.doi.org/10.1186/1471-2105-15-234

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4089557/
https://www.ncbi.nlm.nih.gov/pubmed/24996690
http://dx.doi.org/10.1186/1471-2105-15-234

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