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    A “Chemical ChatGPT” for New Medications

    October 25, 2024, Categories  Physics, Technology/Electronics

    Three-dimensional structures of two target proteins,
    Three-dimensional structures of two target proteins, – histone deacetylase 6 (blue) and tyrosine-protein kinase JAK2 (red), together with a selective inhibitor of each enzyme. The dual inhibitor in the center is active against both targets. The prediction of compounds with predefined dual-target activity is the task of the chemical language model.© Figure: Sanjana Srinivasan & Jürgen Bajorath

    Researchers from the University of Bonn have trained an AI process to predict potential active ingredients with special properties. Therefore, they derived a chemical language model — a kind of ChatGPT for molecules. Following a training phase, the AI was able to exactly reproduce the chemical structures of compounds with known dual-target activity that may be particularly effective medications...

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