DrugBank is a comprehensive resource that combines detailed chemical, pharmacological, and clinical information on drugs and drug-like molecules. It includes data on drug structures, mechanisms of action, targets, metabolic pathways, and regulatory status, making it one of the most widely used references for drug discovery and pharmacology research.
In this class, we use a curated subset of 10,762 FDA-approved drugs and nutrients from DrugBank, enriched with additional quantum mechanical properties and clinical pharmacokinetic parameters. These include oral bioavailability, blood-brain barrier penetration, volume of distribution, and clearance. This dataset allows students to explore how chemical structure relates to drug behavior in the body and supports analysis of drug properties across therapeutic classes.