Molecular docking is a computational technique used to predict how a small molecule, such as 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 the molecular interactions involved. This method is crucial in drug discovery, as it allows scientists to screen numerous compounds quickly and efficiently. The process involves creating a 3D model of the protein and the small molecule, then using algorithms to explore various binding orientations and conformations. Molecular docking provides insights into the strength and specificity of the interaction, guiding the design of more effective drugs.