Hypergraph-based logistic matrix factorization for metabolite-disease interaction prediction

Motivation: Function-related metabolites, the terminal products of the cell regulation, show a close association with complex diseases. The identification of disease-related metabolites is critical to the diagnosis, prevention and treatment of diseases. However, most existing computational approaches build networks by calculating pairwise relationships, which is inappropriate for mining higher-order relationships. Results: In this study, we presented a novel approach with hypergraph-based logistic matrix factorization, HGLMF, to predict the potential interactions between metabolites and disease. First, the molecular structures and gene associations of metabolites and the hierarchical structures and GO functional annotations of diseases were extracted to build various similarity measures of metabolites and diseases. Next, the kernel neighborhood similarity of metabolites (or diseases) was calculated according to the completed interactive network. Second, multiple networks of metabolites and diseases were fused, respectively, and the hypergraph structures of metabolites and diseases were built. Finally, a logistic matrix factorization based on hypergraph was proposed to predict potential metabolite-disease interactions. In computational experiments, HGLMF accurately predicted the metabolite-disease interaction, and performed better than other state-of-the-art methods. Moreover, HGLMF could be used to predict new metabolites (or diseases). As suggested from the case studies, the proposed method could discover novel disease-related metabolites, which has been confirmed in existing studies.

Automated summary

A novel approach using hypergraph-based logistic matrix factorization (HGLMF) was proposed to predict potential interactions between metabolites and diseases, showing superior performance in computational experiments. HGLMF accurately predicted metabolite-disease interactions and could also be used to discover novel disease-related metabolites.