Molecular Docking

Drug design is a process of creating new drugs by applying research achievements in life sciences such as molecular biology and biochemistry. It involves designing rational drug molecules by studying the interactions between target sites and ligands in these achievements. With the advancement of technology, the method of designing drugs using computer technology has gradually matured (Ajaj in J Mol Struct 1344:1–15, 2025). Molecular docking is a theoretical simulation method that predicts the binding affinity between molecules by studying their mutual interactions. In recent years, with the advancement of technology, molecular docking has gradually become an important method in the field of computer-aided drug design.