Computational Pharmacology

Abstract

Theoretical pharmacology is a relatively new and rapidly expanding field of research activity in which many of the techniques of computational chemistry, in particular computational quantum chemistry and the method of molecular mechanics, are proving to be of great value. Theoretical pharmacologists aim at rationalizing the relation between the activity of a particular drug, as observed experimentally, and its structural features as derived from computer experiments. They aim to find structure—activity relations. Furthermore, on the basis of the structure of a given organic molecule, the theoretical pharmacologist aims at predicting the biological activity of new drugs that are of the same general type as existing drugs. More ambitiously, he aims to predict entirely new classes of drugs, tailor-made for specific purposes.