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MAPTrans:用于药物重新定位的具有动态元路径剪枝的互注意力变换器

MAPTrans: mutual attention transformer with dynamic meta-path pruning for drug repositioning.

作者信息

Ding Shanyang, Niu Dongjiang, Wang Xiaofeng, Zhang Zhixin, Zhang Qunhao, Xiao Jun, Li Zhen

机构信息

College of Computer Science and Technology, Qingdao University, No.308 Ningxia Road, 266071 Shandong, China.

MindRank AI Ltd, 310000 Hangzhou, China.

出版信息

Brief Bioinform. 2025 Jul 2;26(4). doi: 10.1093/bib/bbaf382.

Abstract

Drug repositioning has become a hot topic that could provide an innovative solution in drug discovery by exploring the potential correlation between drugs and diseases. However, existing computational drug repositioning methods fail to effectively integrate heterogeneous data from multiple sources and neglect the multi-level and multi-scale interactions in biological systems. To address the above problems, we propose MAPTrans, which dynamically optimizes the representation of disease and drug with a multi-level meta-path aggregation strategy. In addition, a multi-view importance assessment mechanism is introduced to evaluate and filter the most discriminating views to optimize feature representation. A mutual attention mechanism Transformer architecture with a cross-view interaction that fuses the information of drugs and diseases in a multi-view space is designed. Experimental results of MAPTrans on multiple benchmark datasets show that it significantly outperforms existing baseline models.

摘要

药物重定位已成为一个热门话题,通过探索药物与疾病之间的潜在关联,可为药物发现提供创新解决方案。然而,现有的计算药物重定位方法未能有效整合来自多个来源的异构数据,并且忽略了生物系统中的多层次和多尺度相互作用。为了解决上述问题,我们提出了MAPTrans,它采用多层次元路径聚合策略动态优化疾病和药物的表示。此外,引入了多视图重要性评估机制来评估和筛选最具区分性的视图,以优化特征表示。设计了一种具有跨视图交互的相互注意力机制Transformer架构,该架构在多视图空间中融合药物和疾病的信息。MAPTrans在多个基准数据集上的实验结果表明,它显著优于现有的基线模型。

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