Drug-target interactions prediction via deep collaborative filtering with multiembeddings

Abstract

Drug-target interactions (DTIs) prediction research presents important significance for promoting the development of modern medicine and pharmacology. Traditional biochemical experiments for DTIs prediction confront the challenges including long time period, high cost and high failure rate, and finally leading to a low-drug productivity. Chemogenomic-based computational methods can realize high-throughput prediction. In this study, we develop a deep collaborative filtering prediction model with multiembeddings, named DCFME (deep collaborative filtering prediction model with multiembeddings), which can jointly utilize multiple feature information from multiembeddings. Two different representation learning algorithms are first employed to extract heterogeneous network features. DCFME uses the generated low-dimensional dense vectors as input, and then simulates the drug-target relationship from the perspective of both couplings and heterogeneity. In addition, the model employs focal loss that concentrates the loss on sparse and hard samples in the training process. Comparative experiments with five baseline methods show that DCFME achieves more significant performance improvement on sparse datasets. Moreover, the model has better robustness and generalization capacity under several harder prediction scenarios.

Keywords: collaborative filtering; drug–target interactions; heterogeneous network.