Molecular docking is an established CADD technique, used to evaluate ligand-target complementarity . The method allows the study of protein-ligand (P-L) interactions at an atomic level, as well as the prediction of the preferred binding pose (binding mode) of one molecule (typically a small organic compound) to another one, usually a biological target such as a protein. Through the incorporation of scoring functions (SFs), molecular docking can estimate the binding affinity of a complex formed by a receptor and a ligand, and finally, select the most promising poses . The different types of molecular docking are classified based on whether the protein is kept fixed and the binding pocket is already known . All variants of the method are widely used in drug discovery; however, the use of approximations in P-L interaction energy calculations and the limited conformational sampling of both ligand and receptor compromise their accuracy .