MetWork: a web server for natural products anticipation.
Bioinformatics
; 35(10): 1795-1796, 2019 05 15.
Article
em En
| MEDLINE
| ID: mdl-30295702
ABSTRACT
MOTIVATION The annotation of natural products and more generally small molecules is one of the major drawbacks in untargeted mass spectrometry analysis. Molecular networking has emerged as a structured way to organize and mine data from untargeted tandem mass spectrometry (MS/MS) experiments. Despite the great potential of this tool, the annotation is usually performed manually by the expert as only few spectral libraries are available. RESULTS:
Herein we propose a web server of in silico metabolization of metabolites that represents a full implementation of the metabolome consistency concept. The workflow is based on MS/MS data, organized in molecular network using the Global Natural Products Social Molecular Networking (GNPS) platform, a collaborative library of reactions and a MS/MS spectra prediction module. Having one node identified in the molecular network, the server generates putative structures and predict the associated MS/MS spectra when the exact mass is detected in the network. A similarity comparison between the MS/MS spectra is then performed in order to annotate the node. AVAILABILITY AND IMPLEMENTATION The web server is available at https//metwork.pharmacie.parisdescartes.fr.
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1
Base de dados:
MEDLINE
Assunto principal:
Simulação por Computador
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2019
Tipo de documento:
Article