Molecular docking is a computational technique used to predict how a small molecule, like a drug, interacts with a target protein. By simulating the binding process, researchers can identify the best fit between the two, which helps in understanding how the drug might work and its potential effectiveness. This method involves creating a 3D model of the protein and the small molecule, then using algorithms to explore various orientations and conformations. The goal is to find the most favorable binding position, which can inform the design of new drugs and improve existing ones in the field of pharmaceutical research.