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Updated: Sep 11, 2025

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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Published on: February 23, 2024

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PGDTA:使用三维结构的蛋白质口袋和图形神经网络预测药物目标亲和力

Yunhai Li, Pengpai Li, Duanchen Sun

    IEEE transactions on computational biology and bioinformatics
    |August 14, 2025
    PubMed
    概括

    预测药物向亲和力 (DTA) 对药物发现至关重要. 本研究介绍了PGDTA,这是一种使用预训练模型和几何图形网络的新方法,通过专注于蛋白质口袋来准确预测DTA,从而提高药物开发效率.

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