Reverse metabolomics for the discovery of chemical structures from humans

EC Gentry, SL Collins, M Panitchpakdi, P Belda-Ferre… - Nature, 2024 - nature.com
Determining the structure and phenotypic context of molecules detected in untargeted
metabolomics experiments remains challenging. Here we present reverse metabolomics as …

Production of marine-derived bioactive peptide molecules for industrial applications: A reverse engineering approach

AJ Surwase, NL Thakur - Biotechnology Advances, 2024 - Elsevier
This review examines a wide range of marine microbial-derived bioactive peptide
molecules, emphasizing the significance of reverse engineering in their production. The …

Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment

R Schmid, D Petras, LF Nothias, M Wang… - Nature …, 2021 - nature.com
Molecular networking connects mass spectra of molecules based on the similarity of their
fragmentation patterns. However, during ionization, molecules commonly form multiple ion …

Public LC-orbitrap tandem mass spectral library for metabolite identification

P Phapale, A Palmer, RM Gathungu… - Journal of Proteome …, 2021 - ACS Publications
Liquid chromatography–mass spectrometry (LC-MS)-based untargeted metabolomics
studies require high-quality spectral libraries for reliable metabolite identification. We have …

Combining feature-based molecular networking and contextual mass spectral libraries to decipher nutrimetabolomics profiles

L Renai, M Ulaszewska, F Mattivi, R Bartoletti… - Metabolites, 2022 - mdpi.com
Untargeted metabolomics approaches deal with complex data hindering structural
information for the comprehensive analysis of unknown metabolite features. We investigated …

Looking for Actives in the Haystack: Merging HRMS2-Based Molecular Networking, Chemometrics, and 13C NMR-Based Dereplication Approaches

M Meunier, D Bréard, S Boisard… - Journal of Natural …, 2024 - ACS Publications
The identification of bioactive natural products (NPs) in complex mixtures has become an
important subject of contemporary NP research. In an attempt to address this challenge, the …

[HTML][HTML] Redes moleculares: Uma análise sobre anotações e descoberta de novos ativos

AC Pilon, NC Vieira, JG Amaral, AF Monteiro… - Química …, 2021 - SciELO Brasil
MOLECULAR NETWORKS: AN ANALYSIS ON ANNOTATIONS AND DISCOVERY OF NEW
ASSETS. To speed up the discovery of bioactive natural products (NP), chemists have …

A Synthesis-Based Reverse Metabolomics Approach for the Discovery of Chemical Structures from Humans and Animals.

P Dorrestein, E Gentry, S Collins, M Panitchpakdi… - 2021 - researchsquare.com
Identification of metabolites in humans remains challenging. Here, we present synthesis-
based reverse metabolomics as a strategy for structure elucidation that aims to also find …

Ion identity molecular networking in the GNPS environment

R Schmid, D Petras, LF Nothias, M Wang, AT Aron… - bioRxiv, 2020 - biorxiv.org
Molecular networking connects tandem mass spectra of molecules based on the similarity of
their fragmentation patterns. However, during ionization, molecules commonly form multiple …