Metabolomics

Dataset Information

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GNPS Molecular Networking Example Dataset - Burkholderia LB


ABSTRACT: Example dataset for Methods in Enzymology Chapter - Molecular Networking-based Strategies in Mass Spectrometry Coupled with Gene Cluster Analysis and In silico Dereplication of Peptidic Natural Products. This dataset includes the LC-MS/MS raw data (centroided, lock-mass calibrated mzXML file format), metadata table used for FBMN, a batch file for MZmine2 data processing, and all resulting files from the MZmine 2 processing. See PMID: 32212725 for experimental details.

INSTRUMENT(S): impact II

ORGANISM(S): Burkholderia Sp. (ncbitaxon:36773)

SUBMITTER: Neha Garg  

PROVIDER: MSV000087997 | GNPS | Tue Aug 17 14:33:00 BST 2021

REPOSITORIES: GNPS

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Publications

Molecular networking-based strategies in mass spectrometry coupled with in silico dereplication of peptidic natural products and gene cluster analysis.

McAvoy Andrew C AC   Garg Neha N  

Methods in enzymology 20211016


Peptidic natural products (PNPs) are valuable sources for drug development as they are often associated with desirable bioactivities. Chemoenzymatic approaches coupled with description of structure-activity relationships have enabled the production of analogs to PNPs such as daptomycin and vancomycin which exhibit optimized bioactivities. The natural promiscuity of biosynthetic enzymes allows the producer organism to generate various analogs potentially serving as multiple hits for one target or  ...[more]

Publication: 1/2

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