DrugormerDTI: Drug Graphormer for drug-target interaction prediction

Abstract

Drug-target interactions (DTI) prediction is a crucial task in drug discovery. Existing computational methods accelerate the drug discovery in this respect. However, most of them suffer from low feature representation ability, significantly affecting the predictive performance. To address the problem, we propose a novel neural network architecture named DrugormerDTI, which uses Graph Transformer to learn both sequential and topological information through the input molecule graph and Resudual2vec to learn the underlying relation between residues from proteins. By conducting ablation experiments, we verify the importance of each part of the DrugormerDTI. We also demonstrate the good feature extraction and expression capabilities of our model via comparing the mapping results of the attention layer and molecular docking results. Experimental results show that our proposed model performs better than baseline methods on four benchmarks. We demonstrate that the introduction of Graph Transformer and the design of residue are appropriate for drug-target prediction.