ArticleJournal of cheminformatics2023
DeepSAT: Learning Molecular Structures from Nuclear Magnetic Resonance Data.
Article in Journal of cheminformatics, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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Who cites it
30 citing papers in PubMed.
- Resorcylic Acid Lactones and Isocoumarin Derivatives from the Marine-Associated Polar FungusMarine drugs · 2026Article
- DeepSAT + SMART-Driven Identification of Diterpene Glycosides with α‑Glucosidase Inhibitory Activities from the Rhizomes of a Crop Plant,ACS omega · 2026Article
- End-to-end molecular structure elucidation from multimodal NMR spectra images using vision transformers.Chemical science · 2026Article
- Comprehensive Bioactivity-Guided Isolation, DeepSAT, and LC-Q-TOF-MS/MS Analysis to Reveal Hypoglycemic Constituents of Momordica charantia L.Journal of food science · 2026Article
- Count your bits: fingerprint benchmarking to assess broad chemical space representation.Journal of cheminformatics · 2026Article
- AI-Accelerated Structure Elucidation of Boavistamides A-C, Cyclic Depsipeptides from a Marine Filamentous Cyanobacterium Collected in Cabo Verde.bioRxiv : the preprint server for biology · 2026Article
- End-to-end multimodal structure elucidation from raw spectra combining contrastive learning and evolutionary algorithms.Nature communications · 2026Article
- Structural determination of natural products at speeds and scale of high-throughput screening.Natural product reports · 2026Review
- Native Metabolomics Unveils Suomilide Analogs with Potent Trypsin Inhibitory Activity.Journal of natural products · 2026Article
- Efficient Machine Learning Prediction of Solvent-DependentJournal of computational chemistry · 2026Article
- SPECTRE: A Multimodal Spectral Transformer for Small Molecule Annotation.Journal of chemical information and modeling · 2026Article
- Green genes from blue greens: challenges and solutions to unlocking the potential of cyanobacteria in drug discovery.Natural product reports · 2026Review
- Rapid Discovery of Antifungal α-Pyrone Analogs fromJournal of fungi (Basel, Switzerland) · 2026Article
- Marine natural products.Natural product reports · 2026Review
- Advances in natural product discovery: strategies, technologies, and insights.Natural products and bioprospecting · 2026Review
- Discovery of antimicrobial anthraquinones with membrane-damaging effects from endophytic fungusMycology · 2026Article
- Discovery of new bianthrones and chlorinated bianthrones with cytotoxic activity against cancer cells fromMycology · 2026Article
- Structure characterization with NMR molecular networking.Communications chemistry · 2025Article
- The Discovery of Antibacterial Cembranoids from the Soft CoralMarine drugs · 2025Article
- Diterpenoids from the genus Croton and their biological activities.Archives of pharmacal research · 2025Review
Corrections and comments
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Authors and funding
14 authors.
Funding
Abstract
The identification of molecular structure is essential for understanding chemical diversity and for developing drug leads from small molecules. 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
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.