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通过从模拟预训数据中提炼知识来增强宏循环药物透性的预测能力

Yu Zhang1,2, Olli T Pentikäinen1,2

  • 1Institute of Biomedicine, Integrative Physiology and Pharmacy, University of Turku, FI-20014 Turku, Finland.

Journal of medicinal chemistry
|December 20, 2025
PubMed
概括

一个新的深度学习模型,Multi_DDPP,从二维结构中预测宏循环药物透性,克服了药物开发中的局限性. 这种计算方法加快了有前途的宏环药物候选药物的识别.

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