AutoDock

AutoDock is a computer program used by scientists to predict how small molecules, like potential drugs, interact with larger target molecules such as proteins. It simulates various ways the smaller molecule can fit into the target, identifying the most stable and effective binding positions. This helps researchers understand how a drug might work in the body and accelerates the drug discovery process by screening many compounds quickly and cost-effectively. Essentially, AutoDock acts as a virtual matchmaker, showing which molecules are most likely to bind strongly and specifically to a target protein.