The utilization of virtual compound libraries and virtual screening has become a routine method in drug discovery and has accelerated the research of pharmacy and translational medicine. With the development of computer-aided drug design (CADD), it is essential to incorporate virtual experiments into the education of medicinal chemistry. Herein, we describe a series of virtual experiments conducted by undergraduate students, including the construction of a virtual compound library, molecular docking, and the virtual screening of acetylcholinesterase inhibitors. Student feedback indicates that the virtual experiments are popular with students and effectively promote their interest in the drug discovery process.