arXiv:2505.23861cs.LGcs.AI2025-05被引 1

用双向行为序列学习提升药物重定位,尤其擅长新药冷启动场景。

BiBLDR: Bidirectional Behavior Learning for Drug Repositioning

  • 将药物-疾病交互建模为双向行为序列学习任务。
  • 在基准数据集上达到顶尖性能,冷启动场景下显著优于旧方法。
  • 适合药物研发中探索现有药物新用途的研究者使用。

药物重定位旨在为已有药物发现新的适应症,以降低新药研发的时间和成本。现有基于深度学习的方法多依赖图结构表示,但在涉及新药的冷启动场景中因缺乏疾病关联信息而表现不佳。本文提出一种双向行为学习框架BiBLDR,将药物重定位重新定义为行为序列学习任务。首先构建药物与疾病两侧的双向行为序列,通过双向信息实现更精细的行为序列表征。随后采用两阶段策略:第一阶段构建原型空间以刻画药物与疾病的特征属性;第二阶段利用优化后的原型与双向行为序列数据预测潜在药物-疾病关联。该方法能更稳健、精确地捕捉药物与疾病特征间的交互关系。大量实验表明,该方法在基准数据集上达到领先性能,且在冷启动场景中表现显著优于先前方法。代码已公开于https://github.com/Renyeeah/BiBLDR。

原文摘要 · Abstract (English)

Drug repositioning aims to identify potential new indications for existing drugs to reduce the time and financial costs associated with developing new drugs. Most existing deep learning-based drug repositioning methods predominantly utilize graph-based representations. However, graph-based drug repositioning methods struggle to perform effective inference in cold-start scenarios involving novel drugs because of the lack of association information with the diseases. Unlike traditional graph-based approaches, we propose a bidirectional behavior learning strategy for drug repositioning, known as BiBLDR. This innovative framework redefines drug repositioning as a behavior sequential learning task to capture drug-disease interaction patterns. First, we construct bidirectional behavioral sequences based on drug and disease sides. The consideration of bidirectional information ensures a more meticulous and rigorous characterization of the behavioral sequences. Subsequently, we propose a two-stage strategy for drug repositioning. In the first stage, we construct prototype spaces to characterize the representational attributes of drugs and diseases. In the second stage, these refined prototypes and bidirectional behavior sequence data are leveraged to predict potential drug-disease associations. Based on this learning approach, the model can more robustly and precisely capture the interactive relationships between drug and disease features from bidirectional behavioral sequences. Extensive experiments demonstrate that our method achieves state-of-the-art performance on benchmark datasets. Meanwhile, BiBLDR demonstrates significantly superior performance compared to previous methods in cold-start scenarios. Our code is published in https://github.com/Renyeeah/BiBLDR.

药物重定位双向学习冷启动

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。