ArticleNature communications2021
MolDiscovery: learning mass spectrometry fragmentation of small molecules.
Article in Nature communications, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 52 papers.
What it found
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Who cites it
52 citing papers in PubMed.
- Artificial Intelligence and Machine Learning in Mass Spectrometry-Based Proteomics and Metabolomics.Methods in molecular biology (Clifton, N.J.) · 2027Article
- eCOMET: an R package for evaluating metabolic diversity and enrichment from LC-MS/MS data to test ecological hypotheses from individuals to ecosystems.The New phytologist · 2026Article
- Large-scale discovery platform enables identification of peptides targeting drug-resistant candidiasis.Cell reports methods · 2026Article
- Comprehensive Identification of the Chemical Components in the Classical Prescription Shashen Maidong Decoction Based on UPLC-Q-Orbitrap MS and Molecular Networking.Pharmaceuticals (Basel, Switzerland) · 2026Article
- A multiplatform chromatography-mass spectrometry dataset for targeted and suspect screening of pollutants.Scientific data · 2026Article
- Bioactivity-guided metabolomics reveals discriminant cytotoxic signatures in Siparuna guianensis.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- Structural determination of natural products at speeds and scale of high-throughput screening.Natural product reports · 2026Review
- Chemical diversity and species differentiation in Brazilian Vanilla: insights from LC-HRMS/MS metabolomics.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- Tracking the Metabolites of Health and Disease Using Artificial Intelligence.Diseases (Basel, Switzerland) · 2026Review
- Salinity stress response of black yeasts isolated from deep-sea sediments of the Gulf of Mexico.Communications biology · 2026Article
- Productive chaos and precision engineering: decoupling discovery from manufacturing to revolutionize plant-inspired therapeutics.Frontiers in plant science · 2026Article
- Discovery of 5‑Chlorotryptophan-Containing Antibiotics through Metabologenomics-Assisted High-Throughput Screening.JACS Au · 2025Article
- Recent Advances in Implementation of Machine Learning for Environmental Nontarget Identification.Environment & health (Washington, D.C.) · 2025Review
- Refining EI-MS library search results through atomic-level insights.Communications chemistry · 2025Article
- Seq2Saccharide: Discovering Oligosaccharides and Aminoglycosides Natural Products by Integrating Computational Mass Spectrometry and Genome Mining.Journal of the American Chemical Society · 2025Article
- Biodiscovery ofMicrobial genomics · 2025Article
- Bioactive Cyclopeptide Alkaloids and Ceanothane Triterpenoids fromMolecules (Basel, Switzerland) · 2025Article
- Bridging Ethnobotanical Knowledge and Multi-Omics Approaches for Plant-Derived Natural Product Discovery.Metabolites · 2025Review
- Untargeted Metabolomic Analysis and Cytotoxicity of Extracts of the Marine DinoflagellateToxins · 2025Article
- Discovery of Peptidic Siderophore Degradation by Screening Natural Product Profiles in Marine-Derived Bacterial Mono- and Cocultures.Biochemistry · 2025Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Identification of small molecules is a critical task in various areas of life science. Recent advances in mass spectrometry have enabled the collection of tandem mass spectra of small molecules from hundreds of thousands of environments. To identify which molecules are present in a sample, one can search mass spectra collected from the sample against millions of molecular structures in small molecule databases. The existing approaches are based on chemistry domain knowledge, and they fail to explain many of the peaks in mass spectra of small molecules. Here, we present molDiscovery, a mass spectral database search method that improves both efficiency and accuracy of small molecule identification by learning a probabilistic model to match small molecules with their mass spectra. A search of over 8 million spectra from the Global Natural Product Social molecular networking infrastructure shows that molDiscovery correctly identify six times more unique small molecules than previous methods.
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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.