Docking software is a type of computer program used to predict how small molecules, such as drugs, bind to a target protein. This process is essential in fields like pharmaceutical research and biochemistry, as it helps scientists understand the interactions between molecules and their biological targets. By simulating these interactions, researchers can identify potential drug candidates and optimize their designs. The software typically uses algorithms to evaluate various binding poses and affinities, allowing for the selection of the most promising compounds for further study. Popular docking software includes AutoDock, Dock, and MOE, each offering unique features and capabilities to assist in molecular modeling and drug discovery.