MKMGCN-DDI: Predicting Drug-Drug Interactions via Magnetic Graph Convolutional Network With Multiple Kernels

Polypharmacy is a common means of clinical treatments, but detecting drug-drug interactions (DDIs) behind unexpected effects can be costly and faces clinical limitations. Recently, graph neural networks (GNNs) have demonstrated encouraging performance in predicting DDIs. However, most studies overlook the comprehensive aspects of DDIs, such as the coexistence of types of pharmacological changes and the asymmetric roles of drugs. In this article, we define new prediction tasks, taking into account both enhancive or depressive changes and the roles of drugs, and then establish spectral GNNs to predict comprehensive information of DDIs. First, we formally define several tasks, including joint prediction tasks designed to leverage both types and directions. These tasks deduce to sub-tasks in previous studies. Then, we propose a unified framework, the MKMGCN-DDI, via introducing two Magnetic Laplacian matrices to encode comprehension information within DDIs, defining multiple graph filters, and designing multiple-kernel based Magnetic graph convolutional networks (MKMGCN). Experiments across three datasets show that it not only has good adaptability to multiple tasks but also significantly improves results on simple tasks. Case studies on breast neoplasms and lung neoplasms verify its feasibility, as over half of top-10 items are supported.