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Searching for Small Molecules with an Atomic Sort |
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| Authors: | Dr Brendan M Duggan Reiko Cullum Prof William Fenical Luis A Amador Prof Abimael D Rodríguez Dr James J La Clair |
| Institution: | 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: | algorithms drug discovery molecular search engine natural products NMR spectroscopy |