Training future scientists to be proficient on computers and critically understand how computers can be a tool in molecular modeling is of fundamental importance to society. To help students embrace computational modeling, the integration of computer based experiments in the undergraduate laboratory is of paramount importance. An experiment that expands on concepts of intermolecular forces and electrostatics that is intended for Introductory Chemistry or General Chemistry students has been developed and will be presented. In this activity, students utilize a simple web-based molecular property calculator that predicts drug-likeness using “Lipinski’s Rule of 5” (R05) and decide if different molecules are drug-like or not. Students build the molecules themselves in the molecular calculator, calculate molecular properties, and then use the data to decide if the molecule is drug-like. This undergraduate experiment pulls together concepts that they are already learning in class, experience from their own lives with pharmaceuticals, and allows them to explore chemical space computationally. Along with pre-lab and post-lab analysis of the lab, this experiment has definitely helped students understand the importance of computers in chemistry, gain an understanding of drug-design, and appreciate the role of computational work in the pharmaceutical pipeline as 24% students involved remember this lab as the best lab of the year (the second highest percentage out of 15 experiments) and provided overwhelmingly positive comments about it on exit interviews, and 100% students were able to apply what they learned from this experiment to their daily lives immediately.

Drug-likeness and molecular property prediction by computational methods: A computational experiment for introductory and general chemistry students

251st National Meeting (2016)

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