When the experimental structure of the target protein is not easily obtainable or accessible, template-based docking is quite beneficial not only to understand the structure but also to use it in structure-based drug discovery and development. It substantially helps to identify new medications and provides essential new perspectives on the interactions between proteins and ligands. Still, it is imperative to confirm the accuracy and reliability of the expected models by rigorous computational analyses and experimental validation ( ). Understanding the classification of molecular docking can be beneficial for minimising the need for experimental validation.