The optimised model of predicting protein-metal ion ligand binding residues

Metal ions are significant ligands that bind to proteins and play crucial roles in cell metabolism, material transport, and signal transduction. Predicting the protein-metal ion ligand binding residues (PMILBRs) accurately is a challenging task in theoretical calculations. In this study, the authors employed fused amino acids and their derived information as feature parameters to predict PMILBRs using three classical machine learning algorithms, yielding favourable prediction results. Subsequently, deep learning algorithm was incorporated in the prediction, resulting in improved results for the sets of Ca²⁺ and Mg²⁺ compared to previous studies. The validation matrix provided the optimal prediction model for each ionic ligand binding residue, exhibiting the capability of effectively predicting the binding sites of metal ion ligands for real protein chains.