Searching for Small Molecules with an Atomic Sort

Brendan M Duggan; Reiko Cullum; William Fenical; Luis A Amador; Abimael D Rodríguez; James J La Clair

doi:10.1002/anie.201911862

Searching for Small Molecules with an Atomic Sort

Angew Chem Int Ed Engl. 2020 Jan 13;59(3):1144-1148. doi: 10.1002/anie.201911862. Epub 2019 Dec 2.

Authors

Brendan M Duggan¹, Reiko Cullum², William Fenical², Luis A Amador³, Abimael D Rodríguez³, James J La Clair⁴

Affiliations

¹ Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA, 92093, USA.
² Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography, University of California, San Diego, La Jolla, CA, 92093-0204, USA.
³ Molecular Sciences Research Center, University of Puerto Rico, 1390 Ponce de León Avenue, San Juan, 00926, Puerto Rico.
⁴ Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA, 92093, USA.

Abstract

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.

Keywords: NMR spectroscopy; algorithms; drug discovery; molecular search engine; natural products.

Publication types

Research Support, N.I.H., Extramural

Abstract

Publication types

Grants and funding