The initial stage involves the utilisation of diverse conformational sampling methodologies, such as Monte Carlo simulations or molecular dynamics simulations, to investigate the conformational space of the peptide ( ). Docking algorithms are employed in the second stage to forecast the most favourable binding position and strength of the peptide within the binding site of the protein target. The algorithms frequently employ scoring functions to assess the compatibility between the peptide and protein, as well as to choose the binding mode that is most energetically advantageous (Figure ). The orange peptides and the protein receptor shown in white are strikingly shown in the visualiser. These highest-ranking models were chosen according to their docking scores, which reflect their possible binding affinity and stability. The complex interactions between the peptides and the protein receptor are stressed by emphasising the important binding sites and potential structural changes. This graphic provides a complete overview of the docking results, therefore supporting additional research and understanding of the interactions between the protein and peptide ( ).