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Searching for small molecules with an atomic sort

TitleSearching for small molecules with an atomic sort
Publication TypeJournal Article
Year of Publication2019
AuthorsDuggan BM, Cullum R., Fenical W, Amador L.A, Rodriguez A.D, La Clair J.J
Date Published2019/10
Type of ArticleArticle; Early Access
ISBN Number1433-7851
Accession NumberWOS:000500690500001
Keywordsa-c; algorithms; chemistry; discovery; drug discovery; gene-cluster; molecular search engine; natural products; nmr; NMR spectroscopy; tools

The discovery of biologically active small molecules requires sifting through large amounts of data to identify unique or unusual arrangements of atoms. Here, we develop, test and evaluate an atom-based sort to identify novel features of secondary metabolites and demonstrate its use to evaluate novelty in marine microbial and sponge extracts. This study outlines an important ongoing advance towards the translation of autonomous systems to identify, and ultimately elucidate, atomic novelty within a complex mixture of small molecules.

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