Similarity Downselection: Finding the n Most Dissimilar Molecular Conformers for Reference-Free Metabolomics

Computational methods for creating in silico libraries of molecular descriptors (e.g., collision cross sections) are becoming increasingly prevalent due to the limited number of authentic reference materials available for traditional library building. These so-called “reference-free metabolomics” me...

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Detalles Bibliográficos
Autores principales: Nielson, Felicity F., Kay, Bill, Young, Stephen J., Colby, Sean M., Renslow, Ryan S., Metz, Thomas O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9864474/
https://www.ncbi.nlm.nih.gov/pubmed/36677030
http://dx.doi.org/10.3390/metabo13010105

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9864474/
https://www.ncbi.nlm.nih.gov/pubmed/36677030
http://dx.doi.org/10.3390/metabo13010105

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