A review of machine learning-based methods for predicting drug–target interactions

The prediction of drug–target interactions (DTI) is a crucial preliminary stage in drug discovery and development, given the substantial risk of failure and the prolonged validation period associated with in vitro and in vivo experiments. In the contemporary landscape, various machine learning-based methods have emerged as indispensable tools for DTI prediction. This paper begins by placing emphasis on the data representation employed by these methods, delineating five representations for drugs and four for proteins. The methods are then categorized into traditional machine learning-based approaches and deep learning-based ones, with a discussion of representative approaches in each category and the introduction of a novel taxonomy for deep neural network models in DTI prediction. Additionally, we present a synthesis of commonly used datasets and evaluation metrics to facilitate practical implementation. In conclusion, we address current challenges and outline potential future directions in this research field.