Current status and future prospects of drug-target interaction prediction

Abstract

Drug-target interaction prediction is important for drug development and drug repurposing. Many computational methods have been proposed for drug-target interaction prediction due to their potential to the time and cost reduction. In this review, we introduce the molecular docking and machine learning-based methods, which have been widely applied to drug-target interaction prediction. Particularly, machine learning-based methods are divided into different types according to the data processing form and task type. For each type of method, we provide a specific description and propose some solutions to improve its capability. The knowledge of heterogeneous network and learning to rank are also summarized in this review. As far as we know, this is the first comprehensive review that summarizes the knowledge of heterogeneous network and learning to rank in the drug-target interaction prediction. Moreover, we propose three aspects that can be explored in depth for future research.

Keywords: drug development; drug repurposing; drug–target interaction; machine learning.