A knowledge graph embedding based approach to predict the adverse drug reactions using a deep neural network.

ABSTRACT

Recently Artificial Intelligence(AI) has not only been used to diagnose the disease but also to cure the disease. Researchers started using AI for drug discovery. Predicting the Adverse Drug Reactions(ADRs) caused by the drug in the manufacturing stage or in the clinical trial stage is a very important problem in drug discovery. ADRs have become a major concern resulting in injuries and also becoming fatal sometimes. Drug safety has gained much importance over the years propelling to the forefront investigation of predicting the ADRs. Although prior studies have queried diverse approaches to predict ADRs, very few were found to be effective. Also, the problem of having fewer reports makes the prediction of ADRs more difficult. To tackle this problem effectively, a novel method has been proposed in this paper. The proposed method is based on Knowledge Graph(KG) embedding. Using the KG embedding, we designed and trained a custom-made Deep Neural Network(DNN) called KGDNN(Knowledge Graph DNN) for predicting the ADRs. A KG has been constructed with 6 types of entities drugs, ADRs, target proteins, indications, pathways, and genes. Using the Node2Vec algorithm, each node has been embedded into a feature space. Using those embeddings, the ADRs are classified by the KGDNN model. The proposed method has obtained an AUROC score of 0.917 and significantly outperformed the existing methods. Two case studies on drugs causing liver injury and COVID-19 recommended drugs have been performed to illustrate the model efficacy.