简要概述了最近报道的错配天然产物及其通过DU8ML(一种机器学习增强的DFT计算核磁共振方法)实现的计算机修订

IF 10.6 1区化学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY

Natural Product Reports Pub Date : 2022-01-01 DOI:10.1039/d2np00051b

Ivan M. Novitskiy , Andrei G. Kutateladze

引用次数: 2

摘要

这篇重点文章描述了个人选择的天然产物最近的错配结构，并借助DU8ML进行了修正。DU8ML是一种机器学习增强的DFT计算方法，用于快速准确地计算溶液核磁共振化学位移和自旋-自旋耦合常数。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Brief overview of recently reported misassigned natural products and their in silico revisions enabled by DU8ML, a machine learning-augmented DFT computational NMR method

查看原文本刊更多论文

Brief overview of recently reported misassigned natural products and their in silico revisions enabled by DU8ML, a machine learning-augmented DFT computational NMR method

Mostly covering 2018 to 2022

This Highlight article describes a personal selection of recent misassigned structures of natural products and their revision with the aid of DU8ML, a machine learning-augmented DFT computational method for fast and accurate calculations of solution NMR chemical shifts and spin–spin coupling constants.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

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.