Recent Advances in the Machine Learning-Based Drug-Target Interaction Prediction

Abstract

Background: The identification of drug-target interactions is a crucial issue in drug discovery. In recent years, researchers have made great efforts on the drug-target interaction predictions, and developed databases, software and computational methods.

Results: In the paper, we review the recent advances in machine learning-based drug-target interaction prediction. First, we briefly introduce the datasets and data, and summarize features for drugs and targets which can be extracted from different data. Since drug-drug similarity and target-target similarity are important for many machine learning prediction models, we introduce how to calculate similarities based on data or features. Different machine learningbased drug-target interaction prediction methods can be proposed by using different features or information. Thus, we summarize, analyze and compare different machine learning-based prediction methods.

Conclusion: This study provides the guide to the development of computational methods for the drug-target interaction prediction.

Keywords: Machine learning; drug discovery; drug repurposing; drug-target interaction; molecular fingerprint; similarity measure..