MS2DECIDE: Harnessing the complementarity of mass spectrometry annotation tools for prioritizing novel natural products

MS2DECIDE: Harnessing the complementarity of mass spectrometry annotation tools for prioritizing novel natural products. Mejri, Y., Cailloux, O., Le Pogam, P., Öztürk-Escoffier, M., & Beniddir, M. A. In Computational Approaches to Natural Products Discovery, volume 730, of Methods in Enzymology, 8, pages 169-176. Academic Press, 2026.

Hal doi abstract bibtex

Natural products (NPs) are valuable sources for drug development, as they are often associated with potent bioactivities. Therefore, approaches that enable the rapid discovery of novel NPs by mining their presence in crude extracts metabolomics data while providing insights into their novelty are highly sought after by chemists. Mass spectrometry-based NPs targeted discovery often relies on a complicated decision-making process involving tedious comparison of exact masses data and tandem mass spectra-based annotation tools output against various databases. To address this bottleneck, we developed MS2DECIDE, for which a tutorial workflow for the targeted discovery of novel NPs is outlined in this chapter.

@incollection{MEJRI2026169,
title = {MS2DECIDE: Harnessing the complementarity of mass spectrometry annotation tools for prioritizing novel natural products},
editor = {Allison Walker},
series = {Methods in Enzymology},
publisher = {Academic Press},
volume = {730},
chapter = 8,
pages = {169-176},
year = {2026},
booktitle = {Computational Approaches to Natural Products Discovery},
issn = {0076-6879},
doi = {10.1016/bs.mie.2026.03.002},
url_HAL = {https://hal.science/hal-05641580},
author = {Yassine Mejri and Olivier Cailloux and Pierre {Le Pogam} and Meltem Öztürk-Escoffier and Mehdi A. Beniddir},
keywords = {Decision-making, Natural products, Dereplication, Prioritization, Mass spectrometry, Multiannotation},
abstract = {Natural products (NPs) are valuable sources for drug development, as they are often associated with potent bioactivities. Therefore, approaches that enable the rapid discovery of novel NPs by mining their presence in crude extracts metabolomics data while providing insights into their novelty are highly sought after by chemists. Mass spectrometry-based NPs targeted discovery often relies on a complicated decision-making process involving tedious comparison of exact masses data and tandem mass spectra-based annotation tools output against various databases. To address this bottleneck, we developed MS2DECIDE, for which a tutorial workflow for the targeted discovery of novel NPs is outlined in this chapter.}
}

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