SG-DCNN: A Deep Learning Method Integrating Self-Attention Mechanism and Generative Adversarial Network for Predicting Ion-Ligand Binding Residues in Small Samples

The execution of most protein functions relies on the binding of ion ligands. Therefore,The accurate prediction of binding residues of proteins and ion ligands plays a crucial role in the execution of protein functions. However, due to the small sample size and class imbalance of small sample ion ligands, enhancing the prediction accuracy of binding residues remains challenging. This paper introduces a novel integrated algorithm, SG-DCNN, which combines Generative Adversarial Network (GAN) and Self-Attention within the Deep Convolutional Neural Network (DCNN) framework. Firstly, the theoretical analysis assesses the effectiveness of SG-DCNN in enhancing prediction accuracy. Subsequently, eight small sample ion ligands are chosen for experimental validation. The results demonstrate that SG-DCNN achieves an independent testing accuracy of 78.3% for Sn and a Matthews correlation coefficient (Mcc) of 0.23, outperforming previous prediction methods. The programs and materials utilized in this study can be accessed at (https://github.com/wahah0414/SG-DCNN.git).