Two steps define docking primarily: (i) prediction of the binding site and (ii) prediction of a ligand conformation and binding affinity ( ). Unfortunately, even with developments in molecular docking methods, accurate docking cannot be guaranteed. Consequently, the success percentage of docking ranges from 0% to 92.66% ( ). Therefore, establishing successful docking-which directly affects our machine-learning model's efficacy-depends on understanding docking classifications and selecting among the current approaches. Thus, building strong and very effective models depends on understanding the mechanism of molecule docking. Therefore, the fundamentals of molecular docking are discussed in the following seven sections, from the Molecular Mechanism of Docking to the Classification of Docking by Search Space.