arXiv:2506.01405cs.LG2025-06

基于社交行为的双图学习框架,提升药物靶点相互作用预测精度

SOC-DGL: Social Interaction Behavior Inspired Dual Graph Learning Framework for Drug-Target Interaction Identification

  • 设计双模块图学习框架,融合亲和力与平衡理论捕捉多尺度相似性
  • 在4个基准数据集上超越现有方法,不平衡场景下仍保持优异表现
  • 成功预测9种已知结合ABL1的药物,为第10种药物提供潜在结合证据

药物-靶点相互作用(DTI)识别对药物发现与再利用至关重要,可揭示现有药物的新治疗用途,加速研发并降低成本。然而,现有模型多仅关注同质图中的直接相似性,未能充分利用异质图中的丰富相似性。受现实社交互动行为启发,本文提出SOC-DGL框架,包含两个专用模块:亲和力驱动图学习(ADGL)模块,通过增强的药-靶图学习全局相似性;平衡驱动图学习(EDGL)模块,基于平衡理论的偶次多项式图滤波器放大偶数跳邻居的影响,捕捉高阶相似性。该双策略使SOC-DGL能有效提取亲和力与关联矩阵中的多尺度相似信息。针对DTI数据集不平衡问题,提出可调不平衡损失函数,通过参数动态调整负样本权重。在四个基准数据集上的大量实验表明,SOC-DGL在平衡与不平衡场景下均持续优于现有最先进方法。此外,该模型成功预测出前9种已知结合ABL1的药物,并进一步分析第10种未被实验验证的药物,提供了其可能结合的支撑证据。

原文摘要 · Abstract (English)

The identification of drug-target interactions (DTI) is critical for drug discovery and repositioning, as it reveals potential therapeutic uses of existing drugs, accelerating development and reducing costs. However, most existing models focus only on direct similarity in homogeneous graphs, failing to exploit the rich similarity in heterogeneous graphs. To address this gap, inspired by real-world social interaction behaviors, we propose SOC-DGL, which comprises two specialized modules: the Affinity-Driven Graph Learning (ADGL) module, learning global similarity through an affinity-enhanced drug-target graph, and the Equilibrium-Driven Graph Learning (EDGL) module, capturing higher-order similarity by amplifying the influence of even-hop neighbors using an even-polynomial graph filter based on balance theory. This dual approach enables SOC-DGL to effectively capture similarity information across multiple interaction scales within affinity and association matrices. To address the issue of imbalance in DTI datasets, we propose an adjustable imbalance loss function that adjusts the weight of negative samples by the parameter. Extensive experiments on four benchmark datasets demonstrate that SOC-DGL consistently outperforms existing state-of-the-art methods across both balanced and imbalanced scenarios. Moreover, SOC-DGL successfully predicts the top 9 drugs known to bind ABL1, and further analyzed the 10th drug, which has not been experimentally confirmed to interact with ABL1, providing supporting evidence for its potential binding.

药物发现图神经网络多尺度学习DTI预测

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