Dereplicating nonribosomal peptides using an informatic search algorithm for natural products (iSNAP) discovery

Nonribosomal peptides are highly sought after for their therapeutic applications. As with other natural products, dereplication of known compounds and focused discovery of new agents within this class are central concerns of modern natural product-based drug discovery. Development of a chemoinformat...

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Published inProceedings of the National Academy of Sciences - PNAS Vol. 109; no. 47; pp. 19196 - 19201
Main Authors Ibrahim, Ashraf, Yang, Lian, Johnston, Chad, Liu, Xiaowen, Ma, Bin, Magarvey, Nathan A
Format Journal Article
LanguageEnglish
Published United States National Academy of Sciences 20.11.2012
National Acad Sciences
Subjects
Algorithms
Amides
Bacillus - metabolism
Bacitracin - chemistry
Biological Products - analysis
Biological Products - chemistry
Biological Sciences
Complex Mixtures
Computational Biology - methods
Databases, Chemical
drugs
Fermentation
Informatics
Ions
Libraries
Mass spectroscopy
Natural products
Peptides
Peptides - chemistry
Peptides - metabolism
Physical Sciences
R&D
Reproducibility of Results
Research & development
Ribosomes
Sequencing
Spectroscopic analysis
Tandem Mass Spectrometry
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ISSN0027-8424
1091-6490
1091-6490
DOI10.1073/pnas.1206376109

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Summary:Nonribosomal peptides are highly sought after for their therapeutic applications. As with other natural products, dereplication of known compounds and focused discovery of new agents within this class are central concerns of modern natural product-based drug discovery. Development of a chemoinformatic library-based and informatic search strategy for natural products (iSNAP) has been constructed and applied to nonribosomal peptides and proved useful for true nontargeted dereplication across a spectrum of nonribosomal peptides and within natural product extracts.
Bibliography:http://dx.doi.org/10.1073/pnas.1206376109
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1A.I. and L.Y. contributed equally to this work.
Edited by Jerrold Meinwald, Cornell University, Ithaca, NY, and approved October 12, 2012 (received for review April 27, 2012)
Author contributions: A.I., L.Y., X.L., B.M., and N.A.M. designed research; A.I., L.Y., C.J., and X.L. performed research; A.I., L.Y., X.L., B.M., and N.A.M. contributed new reagents/analytic tools; A.I., L.Y., C.J., X.L., B.M., and N.A.M. analyzed data; and A.I., L.Y., B.M., and N.A.M. wrote the paper.
ISSN:0027-8424
1091-6490
1091-6490
DOI:10.1073/pnas.1206376109