Cheminformatics in the Chemistry Classroom
Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC, USA.
Learning the nomenclature of organic molecules and the chemical reactions they undergo is not a trivial task. Nor is teaching molecular modeling concepts such as structure-based virtual screening and quantitative structure-activity relationships. Meanwhile, cheminformatics software tools to help understanding and accomplishing all the aforementioned tasks have never been so easily accessible. Therefore chemistry majors should be exposed and trained to these concepts and software as early as possible. This presentation will start by a brief review of several cheminformatics software programs that are used in the Organic Chemistry (CH221) classroom at NC State to help students (i) draw molecules and chemical reactions in 2D, (ii) visualize complex molecules (e.g., stereoisomers, conformers of cyclohexane) in 3D, and (iii) practice their knowledge on molecular nomenclature and chemical reactions. Publicly-available tools used in CH221 will be put in perspective with commercial educational platforms such as Sapling and Connect and their numerous complementarities will be highlighted. Second, we will present the computer-aided molecular design class (CH795) which aims to familiarize the graduate students in the chemistry PhD program at NC State to the concepts of molecular descriptors, QSAR modeling, structure-based docking, molecular dynamics simulations, and HTS data analysis. Software tools such as Knime, AutoDock Vina, PyMol, Chimera, and NAMD used in CH795 will be briefly reviewed. Finally, new technological trends (e.g., mobile devices, virtual reality) will be introduced as a perspective for improving the way we introduce and teach cheminformatics in the Chemistry classroom.