Prediction of drug-target binding affinity based on deep learning models.

ABSTRACT

The prediction of drug-target binding affinity (DTA) plays an important role in drug discovery. Computerized virtual screening techniques have been used for DTA prediction, greatly reducing the time and economic costs of drug discovery. However, these techniques have not succeeded in reversing the low success rate of new drug development. In recent years, the continuous development of deep learning (DL) technology has brought new opportunities for drug discovery through the DTA prediction. This shift has moved the prediction of DTA from traditional machine learning methods to DL. The DL frameworks used for DTA prediction include convolutional neural networks (CNN), graph convolutional neural networks (GCN), and recurrent neural networks (RNN), and reinforcement learning (RL), among others. This review article summarizes the available literature on DTA prediction using DL models, including DTA quantification metrics and datasets, and DL algorithms used for DTA prediction (including input representation of models, neural network frameworks, valuation indicators, and model interpretability). In addition, the opportunities, challenges, and prospects of the application of DL frameworks for DTA prediction in the field of drug discovery are discussed.