Drug-target binding affinity prediction method based on a deep graph neural network

Abstract

The development of new drugs is a long and costly process, Computer-aided drug design reduces development costs while computationally shortening the new drug development cycle, in which DTA (Drug-Target binding Affinity) prediction is a key step to screen out potential drugs. With the development of deep learning, various types of deep learning models have achieved notable performance in a wide range of fields. Most current related studies focus on extracting the sequence features of molecules while ignoring the valuable structural information; they employ sequence data that represent only the elemental composition of molecules without considering the molecular structure maps that contain structural information. In this paper, we use graph neural networks to predict DTA based on corresponding graph data of drugs and proteins, and we achieve competitive performance on two benchmark datasets, Davis and KIBA. In particular, an MSE of 0.227 and CI of 0.895 were obtained on Davis, and an MSE of 0.127 and CI of 0.903 were obtained on KIBA.

Keywords: artificial intelligence; binding affinity prediction; biological sequence analysis; deep learning; graph convolution network.