MPTN: A message-passing transformer network for drug repurposing from knowledge graph

Abstract

Drug repurposing (DR) based on knowledge graphs (KGs) is challenging, which uses knowledge graph reasoning models to predict new therapeutic pathways for existing drugs. With the rapid development of computing technology and the growing availability of validated biomedical data, various knowledge graph-based methods have been widely used to analyze and process complex and novel data to discover new indications for given drugs. However, existing methods need to be improved in extracting semantic information from contextual triples of biomedical entities. In this study, we propose a message-passing transformer network named MPTN based on knowledge graph for drug repurposing. Firstly, CompGCN is used as precoder to jointly aggregate entity and relation embeddings. Then, to fully capture the semantic information of entity context triples, the message propagating transformer module is designed. The module integrates the transformer into the message passing mechanism and incorporates the attention weight information of computing entity context triples into the entity embedding to update the entity embedding. Next, the residual connection is introduced to retain information as much as possible and improve prediction accuracy. Finally, MPTN utilizes the InteractE module as the decoder to obtain heterogeneous feature interactions in entity and relation representations and predict new pathways for drug treatment. Experiments on two datasets show that the model is superior to the existing knowledge graph embedding (KGE) learning methods.