药物相互作用的多种分类基于一个完整的图形卷积神经网络和可解释的人工智能.
Samar Monem1,2, Ashraf Darwish2,3,4,5, Aboul Ella Hassanien2,6
1Mathematics and Computer Science Department, Faculty of Science, Beni-Suef University, Beni Suef, Egypt.
Journal of bioinformatics and computational biology
|December 17, 2025
概括
这项研究引入了一个图形卷积神经网络 (GCN) 模型来预测药物相互作用 (DDI),达到95.12%的准确性. 可解释的人工智能方法通过识别潜在的药物危害,提高了多药疗法的安全性.
科学领域:
- 计算化学是一种计算化学.
- 药理学 药理学是指药理学的学科.
- 医学中的人工智能
背景情况:
- 多种药物治疗越来越常见,特别是在患有多种并发病的老年人中.
- 意想不到的药物相互作用 (DDI) 存在重大风险,导致不良反应和毒性.
- 计算模型可以预测DDI,改善药物设计并降低研究成本.
研究的目的:
- 开发和评估一种用于预测药物相互作用的新型计算模型.
- 使用图形卷积神经网络 (GCN) 提高DDI预测的准确性和效率.
- 通过可解释的人工智能 (XAI) 提高DDI预测模型的可解释性.
主要方法:
- 一个完整的图形卷积神经网络 (GCN) 是使用DrugBank.DDI的公开数据构建的.
- 该模型处理了37,264个样本,具有三个最佳特征:化学,目标和酶.
- 多重分类模型涉及药物预处理,三个GCN层和一个完全连接的网络.
主要成果:
- 拟议的GCN模型在DDI预测中实现了95.12%的高精度,在同一数据集上表现优于以前的方法.
- 该模型证明了改进的计算时间和分类评估指标,即使数据不平衡.
- 可解释的人工智能 (XAI) 技术,特别是夏普利添加式扩展 (SHAP),用于模型解释性.
结论:
- 开发的GCN模型有效地预测了DDI的高精度和提高效率.
- 整合XAI提高了模型的透明度,有助于了解潜在的毒品危害.
- 该模型为智能制药管理和减轻与多药疗法相关的风险提供了有价值的工具.
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