Molecular docking is a computational technique used to predict how a small molecule, such as a drug, interacts with a target protein. This process involves simulating the binding of the small molecule to the protein's active site, allowing researchers to understand the strength and nature of the interaction. By analyzing these interactions, scientists can identify potential drug candidates and optimize their structures for better efficacy. Molecular docking is widely used in fields like pharmaceutical research and biochemistry to accelerate the drug discovery process and improve the design of therapeutic agents.