药物目标,类级和PathFX路径信息共享实用程序用于机器学习预测常见药物诱导的副作用
Han Jie Liu1, Jennifer L Wilson1
1Department of Bioengineering, University of California-Los Angeles, Los Angeles, CA, United States.
Frontiers in drug safety and regulation
|September 22, 2025
概括
药物分类,特别是2级解剖治疗化学 (ATC) 代码,是预测药物诱导副作用的机器学习模型最具预测性特征. 药物目标和类别在预测不良事件方面比蛋白质相互作用网络更有影响力.
科学领域:
- 药理学和毒理学 药理学和毒理学
- 计算生物学 计算生物学
- 药物开发 药物开发
背景情况:
- 药物开发经常因毒性和副作用而遇到挫折.
- 机器学习提供了使用域知识特征预测个体药物副作用的潜力.
- 不同领域知识特征对预测特定副作用的相对重要性尚不清楚.
研究的目的:
- 为了评估药物标,药物分类 (二级ATC代码) 和蛋白质-蛋白质相互作用网络 (PathFX) 的预测能力,以预测30种常见的药物诱导副作用.
- 确定哪些领域知识特征对基于机器学习的副作用预测最有影响.
主要方法:
- 利用机器学习模型预测30种药物诱导的副作用.
- 在五种域知识特征组合中比较了预测准确性:药物目标,2级ATC代码和PathFX目标/网络蛋白.
- 进行了后勤回归系数分析,以评估特征的重要性.
主要成果:
- 在评估的领域知识特征中,2级ATC代码显示了最高的预测价值.
- 后勤回归分析表明,药物标和药物类别是副作用的更重要的预测因素,而不是PathFX标和网络蛋白.
- 模型性能因使用的特性组合而有所不同.
结论:
- 药物分类 (2级ATC代码) 是预测药物诱导副作用的关键特征.
- 药物标和类别比蛋白质相互作用网络数据更能预测副作用.
- 这些发现可以指导开发更安全的药物,通过突出重要的领域知识来预测不良事件.
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