Enhanced information cross-attention fusion for drug–target binding affinity prediction

Cross-validation and comparative evaluations on the benchmark Davis and KIBA datasets demonstrate that CAFIE-DTA outperforms existing methods. On the Davis dataset, it achieved improvements of 0.003 in confidence interval (CI) and 0.022 in R². On the KIBA dataset, it improved MSE by 0.008, CI by 0.005, and R² by 0.017. Compared to traditional models relying on 2D structures and sequence data, CAFIE-DTA shows superior performance in DTA prediction. The source code is available at: https://github.com/NTU-MedAI/CAFIE-DTA.