Issue 11, 2022

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

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.

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

Article information

Article type
Highlight
Submitted
13 Jul 2022
First published
25 Aug 2022

Nat. Prod. Rep., 2022,39, 2003-2007

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

I. M. Novitskiy and A. G. Kutateladze, Nat. Prod. Rep., 2022, 39, 2003 DOI: 10.1039/D2NP00051B

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