ArticleAdvanced science (Weinheim, Baden-Wurttemberg, Germany)2021
Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design.
Article in Advanced science (Weinheim, Baden-Wurttemberg, Germany), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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
14 citing papers in PubMed, 29 citations in OpenAlex.
- Revolutionizing drug discovery from natural products: The roles of artificial intelligence and multi-omics in accelerating innovation.Acta pharmaceutica Sinica. B · 2026Article
- Nature meets machine: the AI renaissance in natural product drug discovery.Natural products and bioprospecting · 2026Review
- Small-molecule natural product sophoricoside reduces peripheral neuropathic pain via directly blocking of NaV1.6 in dorsal root ganglion nociceptive neurons.Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology · 2025Article
- Artificial Intelligence in Natural Product Drug Discovery: Current Applications and Future Perspectives.Journal of medicinal chemistry · 2025Review
- Comprehensive applications of the artificial intelligence technology in new drug research and development.Health information science and systems · 2024Review
- CombiningRSC advances · 2024Article
- Effectiveness of molecular fingerprints for exploring the chemical space of natural products.Journal of cheminformatics · 2024Article
- De Novo Generation and Identification of Novel Compounds with Drug Efficacy Based on Machine Learning.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Prophylaxis of posterior capsule opacification through autophagy activation with indomethacin-eluting intraocular lens.Bioactive materials · 2023Article
- Allosteric Activation of 15-Lipoxygenase-1 by Boswellic Acid Induces the Lipid Mediator Class Switch to Promote Resolution of Inflammation.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2023Article
- Reversal of Peripheral Neuropathic Pain by the Small-Molecule Natural Product Narirutin via Block of NaInternational journal of molecular sciences · 2022Article
- Natural product drug discovery in the artificial intelligence era.Chemical science · 2022Review
- Computer-Aided Drug Design (CADD) to De-Orphanize Marine Molecules: Finding Potential Therapeutic Agents for Neurodegenerative and Cardiovascular Diseases.Marine drugs · 2022Article
- Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2021Article
Corrections and comments
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Authors and funding
14 authors at 6 institutions in 7 countries.
Funding
Abstract
The repertoire of natural products offers tremendous opportunities for chemical biology and drug discovery. Natural product-inspired synthetic molecules represent an ecologically and economically sustainable alternative to the direct utilization of natural products. De novo design with machine intelligence bridges the gap between the worlds of bioactive natural products and synthetic molecules. On employing the compound Marinopyrrole A from marine Streptomyces as a design template, the algorithm constructs innovative small molecules that can be synthesized in three steps, following the computationally suggested synthesis route. Computational activity prediction reveals cyclooxygenase (COX) as a putative target of both Marinopyrrole A and the de novo designs. The molecular designs are experimentally confirmed as selective COX-1 inhibitors with nanomolar potency. X-ray structure analysis reveals the binding of the most selective compound to COX-1. This molecular design approach provides a blueprint for natural product-inspired hit and lead identification for drug discovery with machine intelligence.
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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.