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Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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HTS-Oracle: Experimentally validated AI-enabled prioritization for generalizable small molecule hit discovery.

Hossam Nada, Laura Calvo-Barreiro, Natalie Fuchs

    Biorxiv : the Preprint Server for Biology
    |December 12, 2025
    PubMed
    Summary

    HTS-Oracle, an AI system, enhances small molecule discovery for challenging immune targets by reducing screening needs over 99% and boosting hit rates 176-fold. This AI platform makes previously inaccessible immune targets available for drug development.

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    Area of Science:

    • Drug Discovery and Development
    • Artificial Intelligence in Medicine
    • Immunology

    Background:

    • High-throughput screening (HTS) is crucial for small molecule discovery but struggles with immune receptors and protein-protein interaction targets.
    • Many immune targets, including TREM2, CHI3L1, and CD28, are historically intractable due to their complex nature (e.g., cryptic pockets, disordered proteins, protein-protein interactions).

    Purpose of the Study:

    • To introduce HTS-Oracle, an AI-driven system for prospective hit discovery in small molecule drug development.
    • To demonstrate the efficacy of HTS-Oracle in identifying bioactive compounds for challenging immune targets.

    Main Methods:

    • Integration of molecular language modeling and cheminformatics to create the HTS-Oracle AI system.
    • Deployment of HTS-Oracle for hit discovery across three immune targets: TREM2, CHI3L1, and CD28.
    • Validation of AI predictions against experimental results.

    Main Results:

    • HTS-Oracle reduced experimental screening requirements by over 99% and increased hit rates by up to 176-fold compared to traditional HTS.
    • The AI system demonstrated predictive power even with limited training data (e.g., <2% actives for CD28), achieving an eightfold improvement.
    • Successful identification of validated hits for TREM2, CHI3L1, and CD28, demonstrating broad applicability.

    Conclusions:

    • HTS-Oracle establishes a new benchmark for hit discovery performance in drug development.
    • The AI system significantly enhances access to small molecules for immune targets previously considered chemically inaccessible.
    • HTS-Oracle enables prospective hit discovery for complex biological targets, accelerating the development of novel therapeutics.