Drug Design

A medicine is a molecule shaped to fit a particular protein, strongly enough to change what it does, and then it has to survive the journey through the body. Decorate a drug to fit a binding pocket, turn binding energies into dissociation constants, read dose–response curves, use Lipinski's rules to judge whether a pill can be absorbed, design a dosing schedule that keeps a drug in its therapeutic window, and follow the long odds from a hit in the lab to a medicine on the shelf.