AI and mechanistic modeling for characterizing biosynthetic pathways of natural products

IF 12.5 1区化学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY

Natural Product Reports Pub Date : 2026-05-27 Epub Date: 2025-11-07 DOI:10.1039/d5np00059a

Byung Tae Lee , Byeongsub Lee , Joon Young Kwon , Tilmann Weber , Hyun Uk Kim

引用次数: 0

Abstract

Covering: 2020 to 2025

Natural products are a major source of bioactive compounds, yet elucidating their biosynthetic pathways remains a major challenge due to complex genotype–phenotype relationships. Recent advances in computational approaches, particularly artificial intelligence (AI) and mechanistic modeling, are transforming this field. This highlight examines key databases that underpin computational studies, AI-driven methods for predicting biosynthetic pathways and enzyme–substrate interactions, and mechanistic simulations that provide energetic and structural insights. We also discuss current challenges and future opportunities for integrating these strategies to accelerate discovery, engineering, and application of natural products in drug discovery, biotechnology, and synthetic biology.

Abstract Image

查看原文本刊更多论文

人工智能和机制建模表征天然产物的生物合成途径。

天然产物是生物活性化合物的主要来源，但由于复杂的基因型-表型关系，阐明其生物合成途径仍然是一个重大挑战。计算方法的最新进展，特别是人工智能（AI）和机械建模，正在改变这一领域。本重点介绍了支撑计算研究的关键数据库，用于预测生物合成途径和酶-底物相互作用的人工智能驱动方法，以及提供能量和结构见解的机制模拟。我们还讨论了整合这些策略以加速天然产物在药物发现、生物技术和合成生物学中的发现、工程和应用的当前挑战和未来机遇。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

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.