College of Information and Computer, Taiyuan University of Technology, Taiyuan 030024, China.
Math Biosci Eng. 2021 Aug 30;18(6):7419-7439. doi: 10.3934/mbe.2021367.
The development of new drugs is a time-consuming and labor-intensive process. Therefore, researchers use computational methods to explore other therapeutic effects of existing drugs, and drug-disease association prediction is an important branch of it. The existing drug-disease association prediction method ignored the prior knowledge contained in the drug-disease association data, which provided a strong basis for the research. Moreover, the previous methods only paid attention to the high-level features in the network when extracting features, and directly fused or connected them in series, resulting in the loss of information. Therefore, we propose a novel deep learning model for drug-disease association prediction, called DCNN. The model introduces the Gaussian interaction profile kernel similarity for drugs and diseases, and combines them with the structural similarity of drugs and the semantic similarity of diseases to construct the feature space jointly. Then dense convolutional neural network (DenseCNN) is used to capture the feature information of drugs and diseases, and introduces a convolutional block attention module (CBAM) to weight features from the channel and space levels to achieve adaptive optimization of features. The ten-fold cross-validation results of the model DCNN and the experimental results of the case study show that it is superior to the existing drug-disease association predictors and effectively predicts the drug-disease associations.
新药的研发是一个耗时耗力的过程。因此,研究人员利用计算方法来探索现有药物的其他治疗效果,药物-疾病关联预测就是其中一个重要的分支。现有的药物-疾病关联预测方法忽略了药物-疾病关联数据中包含的先验知识,为研究提供了有力的依据。此外,以前的方法在提取特征时只关注网络中的高层特征,直接串联融合或连接,导致信息丢失。因此,我们提出了一种新的药物-疾病关联预测的深度学习模型,称为 DCNN。该模型引入了药物和疾病的高斯相互作用分布核相似度,并结合药物的结构相似度和疾病的语义相似度来共同构建特征空间。然后使用密集卷积神经网络(DenseCNN)来捕捉药物和疾病的特征信息,并引入卷积块注意力模块(CBAM)来从通道和空间级别对特征进行加权,从而实现特征的自适应优化。模型 DCNN 的 10 倍交叉验证结果和案例研究的实验结果表明,它优于现有的药物-疾病关联预测器,能够有效地预测药物-疾病关联。