Dereplication of microbial metabolites through database search of mass spectra

Hosein Mohimani (), Alexey Gurevich, Alexander Shlemov, Alla Mikheenko, Anton Korobeynikov, Liu Cao, Egor Shcherbin, Louis-Felix Nothias, Pieter C. Dorrestein and Pavel A. Pevzner
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Hosein Mohimani: Carnegie Mellon University
Alexey Gurevich: St. Petersburg State University
Alexander Shlemov: St. Petersburg State University
Alla Mikheenko: St. Petersburg State University
Anton Korobeynikov: St. Petersburg State University
Liu Cao: Carnegie Mellon University
Egor Shcherbin: National Research University Higher School of Economics
Louis-Felix Nothias: University of California, San Diego
Pieter C. Dorrestein: University of California, San Diego
Pavel A. Pevzner: University of California, San Diego

Nature Communications, 2018, vol. 9, issue 1, 1-12

Abstract: Abstract Natural products have traditionally been rich sources for drug discovery. In order to clear the road toward the discovery of unknown natural products, biologists need dereplication strategies that identify known ones. Here we report DEREPLICATOR+, an algorithm that improves on the previous approaches for identifying peptidic natural products, and extends them for identification of polyketides, terpenes, benzenoids, alkaloids, flavonoids, and other classes of natural products. We show that DEREPLICATOR+ can search all spectra in the recently launched Global Natural Products Social molecular network and identify an order of magnitude more natural products than previous dereplication efforts. We further demonstrate that DEREPLICATOR+ enables cross-validation of genome-mining and peptidogenomics/glycogenomics results.

Date: 2018
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DOI: 10.1038/s41467-018-06082-8

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