SMART 2.1 Drag and Drop


Citation
Raphael Reher, Hyun Woo Kim, Chen Zhang et al. "A Convolutional Neural Network-Based Approach for the Rapid Annotation of Molecularly Diverse Natural Products" J. Am. Chem. Soc. 2020, 142, 9, 4114–4120

Small Molecule Accurate Recognition Technology (SMART) is an Artificial Intelligence-based tool to generate structure hypotheses from NMR data (1H-13C-HSQC spectra). SMART Analysis compares your query HSQC spectrum against a library of > 100,000 Natural Products and provides you with SMILES, structures, cosine similarity, and molecular weight of your compound of interest. Further, to add additional biological context, you get external links to GNPS, MiBIG, and NPAtlas in case of known natural products.


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Into The Moliverse
Tutorial Video Laucysteinamide
Tutorial Video Pagoamide A
Drop .csv, .tsv, or Top Spin peak data to upload and analyze. Please disable your popup blocker.


SMART Peaks Entry


Acknowledgements

We acknowledge the use of Advanced Chemistry Development, Inc. for use of their HSQC predictor for calculating data in the SMART tool.

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We thank Dr. Kikuko Hayamizu for her efforts to create the free open CH-NMR-NP database distributed by JEOL, which was used to train the SMART 2.0.
SMART NMR - Release 2.1.4 - For Academic Use Only