Protein-ligand docking

Protein-ligand docking is a computational technique used to predict how a small molecule (ligand) interacts with a specific protein. It helps determine the best position, orientation, and binding strength of the ligand within the protein's active site. This process is crucial in drug discovery, as it identifies potential new medicines by modeling how candidate compounds might attach to target proteins involved in disease. By simulating these interactions, researchers can efficiently evaluate numerous molecules, saving time and resources in the development of effective drugs.