Scalability of mass spectrometry-based metabolomics for natural extracts libraries exploration: current status, challenges, and opportunities.

IF 10.6 1区化学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY

Natural Product Reports Pub Date : 2025-09-15 DOI:10.1039/d5np00034c

Adriano Rutz, Wout Bittremieux, Robin Schmid, Olivier Cailloux, Justin J J van der Hooft, Mehdi A Beniddir

引用次数: 0

Abstract

Covering: up to 2025This review explores the potential of bioinformatics and chemoinformatics tools to advance the exploration of natural extracts libraries (NELs). Although metabolomics has become a term used routinely in natural product (NP) research, the field remains focused on individual molecules or small sets of compounds, which restricts scalability. This narrow focus is mirrored in the computational handling of generated data, limiting broader insights. By challenging the traditional molecule-first paradigm-a framework historically shaped by practical constraints-we present our vision of using computational approaches to unlock the full potential of NELs, now and in the future.

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基于质谱的代谢组学在天然提取物文库探索中的可扩展性：现状、挑战和机遇。

本综述探讨了生物信息学和化学信息学工具在推进天然提取物文库（NELs）开发中的潜力。尽管代谢组学已经成为天然产物（NP）研究中的常规术语，但该领域仍然集中在单个分子或小组化合物上，这限制了可扩展性。这种狭隘的关注反映在对生成数据的计算处理上，限制了更广泛的见解。通过挑战传统的分子优先范式（历史上由实际限制形成的框架），我们提出了使用计算方法来释放nel的全部潜力的愿景，无论是现在还是将来。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Natural Product Reports 化学-生化与分子生物学

CiteScore

21.20

自引率

3.40%

发文量

127

审稿时长

1.7 months

期刊介绍： Natural Product Reports (NPR) serves as a pivotal critical review journal propelling advancements in all facets of natural products research, encompassing isolation, structural and stereochemical determination, biosynthesis, biological activity, and synthesis. With a broad scope, NPR extends its influence into the wider bioinorganic, bioorganic, and chemical biology communities. Covering areas such as enzymology, nucleic acids, genetics, chemical ecology, carbohydrates, primary and secondary metabolism, and analytical techniques, the journal provides insightful articles focusing on key developments shaping the field, rather than offering exhaustive overviews of all results. NPR encourages authors to infuse their perspectives on developments, trends, and future directions, fostering a dynamic exchange of ideas within the natural products research community.