CO: The student should be able to featurize molecules through 2D/graphical and 3D representations for cheminformatic applications.
Types of Molecular Bonds and inter-molecular interactions
Molecular Graphs, 2-D and 3-D representations
Chirality of Molecules, Featurizing a Molecule
SMILES Strings and SELFIES
RDKit, Families of Molecular Descriptors
Molecular shape, electrostatics
Introduction to Thermodynamics – Free Energy of protein-ligand binding
Rates of Chemical Reactions – Introduction to Chemical Kinetics