Teaching and learning computational drug design: student investigations of 3D quantitative structure–activity relationships through web applications
The increasing use of information technology in the discovery of new molecular entities encourages the use of modern molecular-modeling tools to help teach important concepts of drug design to chemistry and pharmacy undergraduate students. In particular, statistical models such as quantitative structure activity relationships (QSAR)—often as its 3-D QSAR variant—are commonly used in the development and optimization of a leading compound.