论文标题
用于计算药物重新定位的混合注意记忆网络
Hybrid Attentional Memory Network for Computational drug repositioning
论文作者
论文摘要
药物重新定位旨在发现已知药物的新用途,这是一种重要而有效的药物发现方法。研究人员仅使用一种某种类型的协作过滤(CF)模型来重新定位,例如基于邻里的方法,这些方法擅长挖掘少数强大的药物疾病关联中包含的本地信息,或者基于潜在因素的模型有效地捕获了大多数药物疾病协会共享的全球信息。很少有研究人员将这两种类型的CF模型结合在一起,以得出与两者的优势的混合模型。此外,在计算药物重新定位领域,冷启动问题一直是限制相关模型的推理能力的主要挑战。受内存网络的启发,我们提出了混合注意记忆网络(HAMN)模型,深层体系结构以非线性方式组合了两类CF模型。首先,记忆单元和注意力机制合并以产生邻里的贡献表示形式,以捕获很少有强大的药物疾病关联的局部结构。然后,使用自动编码器的变体版本来提取药物和疾病的潜在因素,以捕获大多数药物疾病关联共享的总体信息。在此过程中,毒品和疾病的辅助信息可以帮助减轻冷启动问题。最后,在预测阶段,邻里的贡献表示与药物潜在因子和疾病潜伏因子相结合,以产生预测值。对两个真实数据集的全面实验结果表明,根据AUC,AUPR和HR指标,我们提出的HAMN模型优于其他比较模型。
Drug repositioning is designed to discover new uses of known drugs, which is an important and efficient method of drug discovery. Researchers only use one certain type of Collaborative Filtering (CF) models for drug repositioning currently, like the neighborhood based approaches which are good at mining the local information contained in few strong drug-disease associations, or the latent factor based models which are effectively capture the global information shared by a majority of drug-disease associations. Few researchers have combined these two types of CF models to derive a hybrid model with the advantages of both of them. Besides, the cold start problem has always been a major challenge in the field of computational drug repositioning, which restricts the inference ability of relevant models. Inspired by the memory network, we propose the Hybrid Attentional Memory Network (HAMN) model, a deep architecture combines two classes of CF model in a nonlinear manner. Firstly, the memory unit and the attention mechanism are combined to generate the neighborhood contribution representation to capture the local structure of few strong drug-disease associations. Then a variant version of the autoencoder is used to extract the latent factor of drugs and diseases to capture the overall information shared by a majority of drug-disease associations. In that process, ancillary information of drugs and diseases can help to alleviate the cold start problem. Finally, in the prediction stage, the neighborhood contribution representation is combined with the drug latent factor and disease latent factor to produce the predicted value. Comprehensive experimental results on two real data sets show that our proposed HAMN model is superior to other comparison models according to the AUC, AUPR and HR indicators.