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

Srinivas Beduru; Andrei G. Kutateladze

doi:10.1039/D5NP00088B

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

Srinivas Beduru

^a and Andrei G. Kutateladze*^a

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* Corresponding authors

^a Department of Chemistry and Biochemistry, University of Denver, Denver, Colorado, USA
E-mail: Andrei.Kutateladze@du.edu

Abstract

Covering: 2018 to 2025

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.

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

This article is part of the themed collection: Natural Product Reports- Emerging Technologies for Natural Products Discovery

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Article information

DOI: https://doi.org/10.1039/D5NP00088B
Article type: Highlight
Submitted: 10 Dec 2025
First published: 10 Mar 2026

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Nat. Prod. Rep., 2026, Advance Article

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

S. Beduru and A. G. Kutateladze, Nat. Prod. Rep., 2026, Advance Article , DOI: 10.1039/D5NP00088B

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Natural Product Reports

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

Abstract

Supplementary files

Article information

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

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