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深度学习在药物-药物相互作用预测中的研究进展OA

Research Developments in Deep Learning for Drug-Drug Interaction Prediction

中文摘要英文摘要

多药联合治疗引发的药物-药物相互作用(drug-drug interaction,DDI)风险日益突出,而传统实验方法虽具有可靠性,却因成本高、周期长而难以应对.以药物特征表示为主线,将现有深度学习方法归纳为五类:序列特征、结构化特征、图结构、知识图谱和多模态融合,并系统分析其应用特点与优缺点.基于两个基准数据集的实验结果表明,图结构和知识图谱方法在复杂预测任务中表现最优.进一步从药物研发、临床应用和决策支持三个层面分析了DDI模型的优势与局限,并总结了数据质量、模型可解释性及临床验证等关键挑战,最后对未来的发展方向进行了展望.

The risk of drug-drug interaction(DDI)associated with polypharmacy has become increasingly prominent,while traditional experimental approaches,though reliable,are limited by their high cost and lengthy procedures.The pres-ent study focuses on drug feature representation and categorises existing deep learning methods into five types:sequence-based,structured,graph-based,knowledge graph-based,and multimodal fusion approaches.A systematic analysis of their application characteristics,strengths,and limitations is conducted.The experimental findings,derived from the analysis of two benchmark datasets,demonstrate that graph-based and knowledge-graph methods achieve superior performance in complex prediction tasks.Moreover,the merits and constraints of DDI prediction models are analysed across three domains:namely,drug development,clinical application,and decision support.In conclusion,the primary challenges pertaining to data quality,model interpretability and clinical validation are outlined,and the subsequent research direc-tions are discussed.

申玥玥;史加荣;雍龙泉

西安建筑科技大学 理学院,西安 710055西安建筑科技大学 理学院,西安 710055||西安建筑科技大学 绿色建筑全国重点实验室,西安 710055陕西理工大学 数学与计算机科学学院,陕西 汉中 723001

信息技术与安全科学

药物相互作用深度学习药物-药物相互作用(DDI)预测图神经网络(GNN)卷积神经网络(CNN)知识图谱(KG)

drug interactionsdeep learningdrug-drug interaction(DDI)predictiongraph neural network(GNN)convo-lutional neural network(CNN)knowledge graph(KG)

《计算机工程与应用》 2026 (8)

64-79,16

绿色建筑全国重点实验室自主研究课题(LSZZ-Y202414)陕西省自然科学基础研究计划项目(2024JC-YBMS-014).

10.3778/j.issn.1002-8331.2505-0055

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