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DAS-DDI:一种具有药物关联和药物结构的双视图框架,用于药物-药物相互作用预测。

DAS-DDI: A dual-view framework with drug association and drug structure for drug-drug interaction prediction.

机构信息

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

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

出版信息

J Biomed Inform. 2024 Aug;156:104672. doi: 10.1016/j.jbi.2024.104672. Epub 2024 Jun 9.

Abstract

In drug development and clinical application, drug-drug interaction (DDI) prediction is crucial for patient safety and therapeutic efficacy. However, traditional methods for DDI prediction often overlook the structural features of drugs and the complex interrelationships between them, which affect the accuracy and interpretability of the model. In this paper, a novel dual-view DDI prediction framework, DAS-DDI is proposed. Firstly, a drug association network is constructed based on similarity information among drugs, which could provide rich context information for DDI prediction. Subsequently, a novel drug substructure extraction method is proposed, which could update the features of nodes and chemical bonds simultaneously, improving the comprehensiveness of the feature. Furthermore, an attention mechanism is employed to fuse multiple drug embeddings from different views dynamically, enhancing the discriminative ability of the model in handling multi-view data. Comparative experiments on three public datasets demonstrate the superiority of DAS-DDI compared with other state-of-the-art models under two scenarios.

摘要

在药物研发和临床应用中,药物-药物相互作用(DDI)预测对于患者安全和治疗效果至关重要。然而,传统的 DDI 预测方法往往忽略了药物的结构特征和它们之间复杂的相互关系,这影响了模型的准确性和可解释性。在本文中,提出了一种新颖的双视图 DDI 预测框架 DAS-DDI。首先,基于药物之间的相似性信息构建药物关联网络,为 DDI 预测提供丰富的上下文信息。随后,提出了一种新的药物子结构提取方法,该方法可以同时更新节点和化学键的特征,提高特征的全面性。此外,采用注意力机制动态融合来自不同视图的多个药物嵌入,增强模型在处理多视图数据时的判别能力。在三个公共数据集上的对比实验表明,在两种情况下,DAS-DDI 优于其他最先进的模型。

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