Small Molecule Accurate Recognition Technology (SMART) to Enhance Natural Products Research
Abstract
Various algorithms comparing 2D NMR spectra have been explored for their ability to dereplicate natural products as well as determine molecular structures. However, spectroscopic artefacts, solvent effects, and the interactive effect of functional group(s) on chemical shifts combine to hinder their effectiveness. Here, we leveraged Non-Uniform Sampling (NUS) 2D NMR techniques and deep Convolutional Neural Networks (CNNs) to create a tool, SMART,...
Paper Details
Title
Small Molecule Accurate Recognition Technology (SMART) to Enhance Natural Products Research
Published Date
Oct 27, 2017
Journal
Volume
7
Issue
1
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