ArticleScientific data2023
67 million natural product-like compound database generated via molecular language processing.
Article in Scientific data, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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The trial behind it
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Who cites it
17 citing papers in PubMed, 40 citations in OpenAlex.
- Discovery of ERα-Targeting Phytochemicals With In Vitro Cytotoxicity and Computational Prediction of Y537S Mutant Inhibition.Chemical biology & drug design · 2026Article
- Revolutionizing drug discovery from natural products: The roles of artificial intelligence and multi-omics in accelerating innovation.Acta pharmaceutica Sinica. B · 2026Article
- Accelerating natural product discovery with linked MS-genomics and language/transformer-based models.npj antimicrobials and resistance · 2026Article
- Artificial intelligence-based screening of phytochemicals for targeted cancer therapy.Natural products and bioprospecting · 2026Review
- Article
- Advances in natural product discovery: strategies, technologies, and insights.Natural products and bioprospecting · 2026Review
- Emerging strategies to enhance microbial natural product-based drug discovery.Current opinion in biotechnology · 2025Review
- TCM-navigator, a deep learning-based workflow for generation and evaluation of traditional Chinese medicine-like compounds for drug development.Briefings in bioinformatics · 2025Article
- The Extraordinary Benefit of Nature's Chemistry to Health, Society, and the Economy.Journal of natural products · 2025Review
- Artificial Intelligence in Natural Product Drug Discovery: Current Applications and Future Perspectives.Journal of medicinal chemistry · 2025Review
- Small language models enable rapid and accurate extraction of structured data from unstructured text: An example with plants and their specialized metabolites.Quantitative plant biology · 2025Article
- Deep learning pipeline for accelerating virtual screening in drug discovery.Scientific reports · 2024Article
- Chemoinformatic Characterization of NAPROC-13: A Database for Natural ProductJournal of natural products · 2024Article
- Synthetic Biology of Natural Products Engineering: Recent Advances Across the Discover-Design-Build-Test-Learn Cycle.ACS synthetic biology · 2024Review
- Synthesis of Metabolites and Metabolite-like Compounds Using Biocatalytic Systems.Metabolites · 2023Review
- Prioritised identification of structural classes of natural products from higher plants in the expedition of antimalarial drug discovery.Natural products and bioprospecting · 2023Article
- 67 million natural product-like compound database generated via molecular language processing.Scientific data · 2023Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
Natural products are a rich resource of bioactive compounds for valuable applications across multiple fields such as food, agriculture, and medicine. For natural product discovery, high throughput in silico screening offers a cost-effective alternative to traditional resource-heavy assay-guided exploration of structurally novel chemical space. In this data descriptor, we report a characterized database of 67,064,204 natural product-like molecules generated using a recurrent neural network trained on known natural products, demonstrating a significant 165-fold expansion in library size over the approximately 400,000 known natural products. This study highlights the potential of using deep generative models to explore novel natural product chemical space for high throughput in silico discovery.
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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.