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Searching for Small Molecules with an Atomic Sort
Author(s) -
Duggan Brendan M.,
Cullum Reiko,
Fenical William,
Amador Luis A.,
Rodríguez Abimael D.,
La Clair James J.
Publication year - 2020
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201911862
Subject(s) - novelty , sort , small molecule , molecule , chemistry , atom (system on chip) , nanotechnology , computer science , computational biology , combinatorial chemistry , biology , materials science , information retrieval , biochemistry , organic chemistry , psychology , social psychology , embedded system
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.