Brief overview of recently reported misassigned natural products and their <i>in silico</i> revisions enabled by DU8ML, a machine learning-augmented DFT computational NMR method
Ivan M. Novitskiy, Andrei G. Kutateladze
Abstract
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.
Topics & Concepts
In silicoComputer scienceCoupling constantSelection (genetic algorithm)Artificial intelligenceCoupling (piping)Computational chemistryMachine learningChemistryMaterials sciencePhysicsMetallurgyGeneParticle physicsBiochemistryMolecular spectroscopy and chiralityMetabolomics and Mass Spectrometry StudiesComputational Drug Discovery Methods