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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| 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 |