Planta Med 2014; 80 - PPL33
DOI: 10.1055/s-0034-1382669

Informatic search for natural products (iSNAP) – A dereplication and discovery tool

A Ibrahim 1, L Yang 2, C Johnston 3, X Liu 4, B Ma 2, NA Magarvey 1, 3
  • 1Department of Chemistry and Chemical Biology
  • 3Biochemistry and Biomedical Sciences, M.G. DeGroote Institute for Infectiouse Disease Research, McMaster University, 1280 Main St. West, Hamilton, ON, L8S 4M1, Canada
  • 2The David R. Cheriton School of Computer Science, University of Waterloo, Waterloo, ON, N2L 3G1, Canada
  • 4School of Informatics, Indiana University-Purdue University, 535 W. Michigan Street, Indianapolis, IN 46202

The rapid identification of known natural products, specifically nonribosomal peptides (NRPs), has been a constant challenge in modern drug discovery paradigms. Use of a modular database search approach and tandem mass spectrometry, iSNAP chemoinformatic processes have been shown to be effective tools for dereplicating NRPs from a variety of culture media1. Given that NRPs often exist in biosynthetic families, metabolomic tools that both dereplicate known compounds and statistically identify their analogs is presented.

1Ibrahim, A., Yang, L., Johnston, C., Liu, X., Ma, B., Magarvey, N.A. Dereplicating nonribosomal peptides using an informatic search algorithm for natural products (iSNAP) discovery. Proc. Natl. Acad. Sci. (USA), 2012, 109 (47), 19196 – 201.