Prediction of Drug Interactions Using Graph-Topological Features and GNN

The risk of side effects is sometimes inevitable every time two or more drugs are prescribed together, and these side effects of varying adversity levels can be referred to as drug-drug interactions (DDI). Massive amounts of data and the constraints of experimental circumstances result in clinical trials for medication compatibility being time-consuming, risky, expensive, and impractical. Recent research has demonstrated that DDI can be modelled as graphs and experimentally shown that deep learning on graphs can be a practical choice for determining the correlation and side effects of taking multiple medications simultaneously. We propose a novel approach to use inductive graph learning with GraphSAGE, along with topological features, to leverage the structural information of a graph along with the node attributes. An experimental study of the approach is done on a publicly available subset of the DrugBank dataset. We achieve our best results that are comparable with state-of-the-art works using degree, closeness and PageRank centrality measures as additional features with less computational complexity. This study can provide a reliable and cost-effective alternative to clinical trials to predict dangerous side effects, ensuring the safety of patients.