HBGSA: Hydrogen Bond Graph with Self-Attention for Drug-Target Binding Affinity Prediction

ArXi:2604.23115v1 Announce Type: new Accurate prediction of drug-target binding affinity accelerates drug discovery by prioritizing compounds for experimental validation. Current methods face three limitations: sequence-based approaches discard spatial geometric constraints, structure-based methods fail to exploit hydrogen bond features, and conventional loss functions neglect prediction-target correlation, a key factor for identifying high-affinity compounds in virtual screening.