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Infection

AI for antibiotic design

Nature Reviews Urology (2025)Cite this article

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Development of a generative artificial intelligence (AI) framework for designing novel antibiotics using deep learning has enabled synthesis and testing of two lead compounds that showed in vivo activity against Neisseria gonorrhoeae and Staphylococcus aureus.

Graph neural networks were used to comprehensively screen >45 million chemical fragments in silico. Specifically for N. gonorrhoeae, Chemprop models predicting antibacterial activity were used to shortlist fragments resulting in 3,844,505 (8.4%) that were predicted to be active. Filtering reduced this number to 1,156,945 remaining fragments.

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  1. Nature Reviews Urology http://www.nature.com/nrurol/

    Louise Lloyd

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  1. Louise Lloyd
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Correspondence to Louise Lloyd.

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Lloyd, L. AI for antibiotic design. Nat Rev Urol (2025). https://doi.org/10.1038/s41585-025-01102-x

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  • DOI: https://doi.org/10.1038/s41585-025-01102-x

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