Fig. 1.

Overview of BAPA experiments. First, we collected training data from the PDBbind database. Second, we constructed a deep learning model that captures local structure patterns that can help predict binding affinity by using convolutional and attention layers. Third, the optimal parameters were found using the validation dataset. Finally, the performance of the model was evaluated using an external test dataset. The numbers (#) of protein–ligand complexes are summarized in each step