Chapter 11 Site-Directed Computer-Aided Drug Design: Progress Towards the Design of Novel Lead Compounds Using ‘Molecular’ Lattices

Abstract

The object of this paper is to describe a novel approach for designing molecules by computer. The goal is to provide an interactive system that will use the forces of molecular recognition and expert input from an organic chemist to design lead compounds that are synthetically and biologically viable. When the binding site of a receptor is known through pharmacophoric mapping or x-ray crystallography, rational computer-aided design of novel lead compounds offers the hope of avoiding the shortcomings associated with the present methods of discovery by chance or mass-screening, as well as using any knowledge of mechanism that might be available.