ArticleScientific reports2017
Small Molecule Accurate Recognition Technology (SMART) to Enhance Natural Products Research.
Article in Scientific reports, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 52 papers.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
52 citing papers in PubMed.
- Integrating Artificial Intelligence Into Drug Discovery From Medicinal Plants: Current Applications and Infrastructural Challenges.Chemical biology & drug design · 2026Review
- False Novelty in Antibacterial Natural-Product Discovery: Rediscovery, Structural Misassignment, and a Checkpoint Framework for Early Verification.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Structural determination of natural products at speeds and scale of high-throughput screening.Natural product reports · 2026Review
- SPECTRE: A Multimodal Spectral Transformer for Small Molecule Annotation.Journal of chemical information and modeling · 2026Article
- Article
- Structure characterization with NMR molecular networking.Communications chemistry · 2025Article
- Diterpenoids from the genus Croton and their biological activities.Archives of pharmacal research · 2025Review
- Novel Discorhabdin Derivatives from Antarctic Sponges of the GenusMarine drugs · 2025Article
- Strategies Used for the Discovery of New Microbial Metabolites with Antibiotic Activity.Molecules (Basel, Switzerland) · 2025Review
- Cheminformatics Approaches to the Analysis of Additives for Sustainable Polymeric Materials.Polymers · 2025Article
- Synthetic Biology in Natural Product Biosynthesis.Chemical reviews · 2025Review
- Last Decade Insights in Exploiting Marine Microorganisms as Sources of New Bioactive Natural Products.Marine drugs · 2025Review
- Primed for Discovery.Biochemistry · 2024Review
- Synthesis and Cheminformatics-Directed Antibacterial Evaluation of Echinosulfonic Acid-Inspired Bis-Indole Alkaloids.Molecules (Basel, Switzerland) · 2024Article
- Plant antibacterials: The challenges and opportunities.Heliyon · 2024Review
- Structure Revision of Formyl Phloroglucinol Meroterpenoids: A Unified Approach Using NMR Fingerprinting and DFT NMR and ECD Analyses.Molecules (Basel, Switzerland) · 2024Article
- Discovery of Streptomyces species CS-62, a novel producer of the Acinetobacter baumannii selective antibiotic factumycin.Journal of industrial microbiology & biotechnology · 2024Article
- Natural Products Dereplication: Databases and Analytical Methods.Progress in the chemistry of organic natural products · 2024Review
- ReducingAnalytical chemistry · 2023Article
- DeepSAT: Learning Molecular Structures from Nuclear Magnetic Resonance Data.Journal of cheminformatics · 2023Article
Corrections and comments
- Erratum issued
Authors and funding
11 authors.
Funding
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.
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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.