The first use of molecular docking in drug discovery was in the early 1980s ( ), with a simplified function based on "hard sphere repulsions" and "hydrogen bonding" ( ). The research on docking has enhanced its streamlined functionality by considering different variables in the scoring function besides "hard sphere repulsions" and "hydrogen bonding". The enhanced functionalities augmented the precision of docking and gradually introduced innovative phases. For example, the enhanced functionalities include data on the binding strength and the molecules' shape. Consequently, the efficiency of MD has progressively increased due to the implementation of new features, including enhanced functionalities.