GraphormerDTI: A graph transformer-based approach for drug-target interaction prediction

Mengmeng Gao, Daokun Zhang, Yi Chen, Yiwen Zhang, Zhikang Wang, Xiaoyu Wang, Shanshan Li, Yuming Guo, Geoffrey I. Webb, Anh T. N. Nguyen, Lauren T. May, Jiangning Song

Abstract: Highlights•A graph transformer-based method for drug and target protein interaction prediction.•GraphormerDTI achieves the best performance under the inductive setting.•GraphormerDTI achieves competitive performance under the transductive setting.•A case study illustrates its capability for predicting DTIs of novel drug molecules.