Docking

Docking is a scientific process used to predict how a small molecule, like a drug, binds to a specific site on a larger molecule, such as a protein. Think of it as finding the best fit between a key and a lock. Researchers use computer simulations to explore different ways the molecule can interact with the target, identifying the most stable and effective binding positions. This helps in drug discovery by revealing potential compounds that can effectively attach to and influence the function of biological molecules, guiding the development of new therapies.