Demonstration of AutoDock as an Educational Tool for Drug Discovery

Drug design and discovery remains a popular topic of study to many students interested in visible, real-world applications of the chemical sciences. It is important that laboratory experiments detailing the early stages of drug discovery incorporate both compound design and an exploration of ligand/receptor interactions. Molecular modeling is widely employed in research endeavors seeking to predict the activity of potential compounds prior to synthesis and can therefore be used to illustrate these concepts. The following activity therefore details the use of AutoDock to predict the binding affinity and docked pose of a series of CDK2 inhibitors. Students can then compare their docking output to experimentally determined inhibitory activities and crystal structures. Finally, the AutoDock workflow detailed in this activity can be used in research settings, provided the receptor crystal structure is known.