RLFDDA: a meta-path based graph representation learning model for drug–disease association prediction

Abstract

Background Drug repositioning is a very important task that provides critical information for exploring the potential efficacy of drugs. Yet developing computational models that can effectively predict drug–disease associations (DDAs) is still a challenging task. Previous studies suggest that the accuracy of DDA prediction can be improved by integrating different types of biological features. But how to conduct an effective integration remains a challenging problem for accurately discovering new indications for approved drugs. Methods In this paper, we propose a novel meta-path based graph representation learning model, namely RLFDDA, to predict potential DDAs on heterogeneous biological networks. RLFDDA first calculates drug–drug similarities and disease–disease similarities as the intrinsic biological features of drugs and diseases. A heterogeneous network is then constructed by integrating DDAs, disease–protein associations and drug–protein associations. With such a network, RLFDDA adopts a meta-path random walk model to learn the latent representations of drugs and diseases, which are concatenated to construct joint representations of drug–disease associations. As the last step, we employ the random forest classifier to predict potential DDAs with their joint representations. Results To demonstrate the effectiveness of RLFDDA, we have conducted a series of experiments on two benchmark datasets by following a ten-fold cross-validation scheme. The results show that RLFDDA yields the best performance in terms of AUC and F1-score when compared with several state-of-the-art DDAs prediction models. We have also conducted a case study on two common diseases, i.e., paclitaxel and lung tumors, and found that 7 out of top-10 diseases and 8 out of top-10 drugs have already been validated for paclitaxel and lung tumors respectively with literature evidence. Hence, the promising performance of RLFDDA may provide a new perspective for novel DDAs discovery over heterogeneous networks.

Meta-path-based drug efficacy prediction model for active natural compound discovery from Traditional Chinese medicine

“…With the improvement of computing power and accumulation of big data, AI is revolutionizing the traditional approach to drug research and development, significantly enhancing efficiency and success rates [11,12]. Based on drug-proteindisease interaction heterogeneous network, many deep learning approaches proposed for predicting drug-disease interactions [13][14][15][16]. These studies primarily focus on enhancing the accuracy and robustness of model predictions by enriching the information of network nodes, or leveraging the mechanistic information of drugs within the network to improve the interpretability of the models.…”