Drug Design: A Combination of Experiment and Computational Chemistry
A “Rational Drug Design” depends on the explicit formulation of a Stucture-Activity-Hypothesis which postulates directly a relation between specific molecular parameters and the biological activity of a series of drug molecules as measured in a particular biological/pharmacological assay. The molecular parameters used in these relations are usually structural dimensions (e.g. distance between functional groups defining a pharmacophor, or defining a fitting molecular shape), and electronic parameters (e.g. particular electron density distributions, location of HOMO/LUMO molecular orbitals, etc.).