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Nevertheless, the structure elucidation of small molecules by Nuclear Magnetic Resonance (NMR) experiments is often a long and non-trivial process that relies on years of training. To achieve this process efficiently, several spectral databases have been established to retrieve reference NMR spectra. However, the number of reference NMR spectra available is limited and has mostly facilitated annotation of commercially available derivatives. Here, we introduce DeepSAT, a neural network-based structure annotation and scaffold prediction system that directly extracts the chemical features associated with molecular structures from their NMR spectra. Using only the <jats:sup>1<\/jats:sup>H-<jats:sup>13<\/jats:sup>C HSQC spectrum, DeepSAT identifies related known compounds and thus efficiently assists in the identification of molecular structures. DeepSAT is expected to accelerate chemical and biomedical research by accelerating the identification of molecular structures.<\/jats:p>","DOI":"10.1186\/s13321-023-00738-4","type":"journal-article","created":{"date-parts":[[2023,8,7]],"date-time":"2023-08-07T14:01:57Z","timestamp":1691416917000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":48,"title":["DeepSAT: Learning Molecular Structures from Nuclear Magnetic Resonance Data"],"prefix":"10.1186","volume":"15","author":[{"given":"Hyun Woo","family":"Kim","sequence":"first","affiliation":[]},{"given":"Chen","family":"Zhang","sequence":"additional","affiliation":[]},{"given":"Raphael","family":"Reher","sequence":"additional","affiliation":[]},{"given":"Mingxun","family":"Wang","sequence":"additional","affiliation":[]},{"given":"Kelsey L.","family":"Alexander","sequence":"additional","affiliation":[]},{"given":"Louis-F\u00e9lix","family":"Nothias","sequence":"additional","affiliation":[]},{"given":"Yoo Kyong","family":"Han","sequence":"additional","affiliation":[]},{"given":"Hyeji","family":"Shin","sequence":"additional","affiliation":[]},{"given":"Ki Yong","family":"Lee","sequence":"additional","affiliation":[]},{"given":"Kyu Hyeong","family":"Lee","sequence":"additional","affiliation":[]},{"given":"Myeong Ji","family":"Kim","sequence":"additional","affiliation":[]},{"given":"Pieter C.","family":"Dorrestein","sequence":"additional","affiliation":[]},{"given":"William H.","family":"Gerwick","sequence":"additional","affiliation":[]},{"given":"Garrison W.","family":"Cottrell","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2023,8,7]]},"reference":[{"key":"738_CR1","doi-asserted-by":"publisher","first-page":"200","DOI":"10.1038\/s41573-020-00114-z","volume":"20","author":"AG Atanasov","year":"2021","unstructured":"Atanasov AG, Zotchev SB, Dirsch VM et al (2021) Natural products in drug discovery: advances and opportunities. 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