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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, that can assist in natural products discovery efforts. First, an NUS heteronuclear single quantum coherence (HSQC) NMR pulse sequence was adapted to a state-of-the-art nuclear magnetic resonance (NMR) instrument, and data reconstruction methods were optimized, and second, a deep CNN with contrastive loss was trained on a database containing over 2,054 HSQC spectra as the training set. To demonstrate the utility of SMART, several newly isolated compounds were automatically located with their known analogues in the embedded clustering space, thereby streamlining the discovery pipeline for new natural products.

SUBMITTER: Zhang C

PROVIDER: S-EPMC5660213 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature

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Small Molecule Accurate Recognition Technology (SMART) to Enhance Natural Products Research.

Zhang Chen C Idelbayev Yerlan Y Roberts Nicholas N Tao Yiwen Y Nannapaneni Yashwanth Y Duggan Brendan M BM Min Jie J Lin Eugene C EC Gerwick Erik C EC Cottrell Garrison W GW Gerwick William H WH

Scientific reports 20171027 1

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, that can assist in natural products discovery effo ...[more]

PMID: 29079836

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Dataset Information

Small Molecule Accurate Recognition Technology (SMART) to Enhance Natural Products Research.

Publications

Small Molecule Accurate Recognition Technology (SMART) to Enhance Natural Products Research.

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