Searching for Small Molecules with an Atomic Sort

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 nove...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2020-01, Vol.59 (3), p.1144-1148
Main Authors: Duggan, Brendan M., Cullum, Reiko, Fenical, William, Amador, Luis A., Rodríguez, Abimael D., La Clair, James J.
Format: Article
Language:English
Subjects:
algorithms
Biological activity
drug discovery
Metabolites
Microorganisms
molecular search engine
natural products
NMR spectroscopy
Secondary metabolites
Sifting
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Summary: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. The discovery of biologically active small molecules requires sifting through large amounts of data to identify unique or unusual arrangements of atoms. Here, an atom‐based sort is developed, tested and evaluated to identify novel features of secondary metabolites, outlining an important step towards the translation of autonomous systems to identify atomic novelty within a complex mixture of small molecules.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201911862