KGRDR: a deep learning model based on knowledge graph and graph regularized integration for drug repositioning

Abstract

Computational drug repositioning, serving as an effective alternative to traditional drug discovery plays a key role in optimizing drug development. This approach can accelerate the development of new therapeutic options while reducing costs and mitigating risks. In this study, we propose a novel deep learning-based framework KGRDR containing multi-similarity integration and knowledge graph learning to predict potential drug-disease interactions. Specifically, a graph regularized approach is applied to integrate multiple drug and disease similarity information, which can effectively eliminate noise data and obtain integrated similarity features of drugs and diseases. Then, topological feature representations of drugs and diseases are learned from constructed biomedical knowledge graphs (KGs) which encompasses known drug-related and disease-related interactions. Next, the similarity features and topological features are fused by utilizing an attention-based feature fusion method. Finally, drug-disease associations are predicted using the graph convolutional network. Experimental results demonstrate that KGRDR achieves better performance when compared with the state-of-the-art drug-disease prediction methods. Moreover, case study results further validate the effectiveness of KGRDR in predicting novel drug-disease interactions.