A project-based introduction to computer-aided drug design tools and the principles behind them. Molecular docking and molecular mechanics force fields for binding enthalpies. Continuum dielectric models of electrostatics and solvation. The Boltzmann distribution and alchemical binding free energy calculations. Quantitative structure property relationships, including for activity and membrane permeability. This course will include laboratory work.
[(CHEM 237 with min. grade of D and CHEM 343 with min. grade of D)]