Translating community-wide spectral library into actionable chemical knowledge: a proof of concept with monoterpene indole alkaloids

Translating community-wide spectral library into actionable chemical knowledge: a proof of concept with monoterpene indole alkaloids

Abstract With over 3000 representatives, the monoterpene indole alkaloids (MIAs) class is among the most diverse families of plant natural products. The MS/MS spectral space exploration of these complex compounds using chemoinformatic and computational mass spectrometry tools offers a valuable oppor...

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Main Authors: Sarah Szwarc, Adriano Rutz, Kyungha Lee, Yassine Mejri, Olivier Bonnet, Hazrina Hazni, Adrien Jagora, Rany B. Mbeng Obame, Jin Kyoung Noh, Elvis Otogo N’Nang, Stephenie C. Alaribe, Khalijah Awang, Guillaume Bernadat, Young Hae Choi, Vincent Courdavault, Michel Frederich, Thomas Gaslonde, Florian Huber, Toh-Seok Kam, Yun Yee Low, Erwan Poupon, Justin J. J. van der Hooft, Kyo Bin Kang, Pierre Le Pogam, Mehdi A. Beniddir
Format: Article
Language:English
Published: BMC 2025-04-01
Series:Journal of Cheminformatics
Subjects:
Monoterpene indole alkaloids
MS/MS
Query
Scaffold
Similarity
Expert knowledge
Online Access:https://doi.org/10.1186/s13321-025-01009-0
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https://doi.org/10.1186/s13321-025-01009-0

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