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

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 opportunity to...

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Vydáno v:	Journal of cheminformatics Ročník 17; číslo 1; s. 62 - 15
Hlavní autoři:	Szwarc, Sarah, Rutz, Adriano, Lee, Kyungha, Mejri, Yassine, Bonnet, Olivier, Hazni, Hazrina, Jagora, Adrien, Mbeng Obame, Rany B., Noh, Jin Kyoung, Otogo N’Nang, Elvis, Alaribe, Stephenie C., Awang, Khalijah, Bernadat, Guillaume, Choi, Young Hae, Courdavault, Vincent, Frederich, Michel, Gaslonde, Thomas, Huber, Florian, Kam, Toh-Seok, Low, Yun Yee, Poupon, Erwan, van der Hooft, Justin J. J., Kang, Kyo Bin, Le Pogam, Pierre, Beniddir, Mehdi A.
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Cham Springer International Publishing 28.04.2025 BioMed Central Ltd Springer Nature B.V Chemistry Central Ltd. and BioMed Central BMC
Témata:	Alkaloids Biological products Chemical Sciences Chemistry Chemistry and Materials Science Complex compounds Computational Biology/Bioinformatics Computer Applications in Chemistry Computer Graphics and Computer-Aided Design Computer Science Computer Science Applications Datasets Discovery and exploration Documentation and Information in Chemistry Expert knowledge Family Fragmentation Human health sciences Indoles Library and Information Sciences Mass spectrometry Mass spectroscopy Missing in action Monoterpene indole alkaloids MS/MS Natural products Outer space Pharmacie, pharmacologie & toxicologie Pharmacy, pharmacology & toxicology Physical and Theoretical Chemistry Plant extracts Query Scaffold Sciences de la santé humaine Signatures Similarity Software Space exploration Spectra Theoretical and Computational Chemistry Workflow Mississippi Massachusetts Expert knowledge Scaffold Query Similarity MS/MS Monoterpene indole alkaloids
ISSN:	1758-2946, 1758-2946
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