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化学BioHepatox:多模式整合化学结构和生物指纹,用于稳健和可解释的肝毒性预测

Yingqing Shou1,2, Yongbao Fang2,3, Yu Ma2

  • 1Key Laboratory of Environmental Medicine Engineering, Ministry of Education, School of Public Health, Southeast University, Nanjing 210009, China.

Environmental science & technology
|November 20, 2025
PubMed
概括

新的计算框架ChemBioHepatox通过结合化学结构和生物测定数据,准确地预测药物诱导的肝损伤 (DILI). 这种方法增强了肝脏安全评估,并支持监管现代化.

关键词:
计算毒理学计算毒理学药物诱导的肝损伤是药物诱导的高通量选的高通量选机器学习是机器学习.毒性评估 毒性评估 毒性评估

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Drug transporters are critical in drug absorption, distribution, and excretion processes. They should be included in physiological-based pharmacokinetic (PBPK) models, which help predict human drug disposition. However, predicting this is challenging during drug development, especially when liver transport is involved. However, with a realistic representation of body transport processes, an accurate model may be possible.
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