What has computer-aided molecular design ever done for drug discovery?

Abstract

This article assesses the contribution of computer-aided molecular design (CAMD) to the field of drug discovery. Several examples of ligand- and structure-based drug design are used to demonstrate the role of CAMD in the discovery of marketed drug compounds. Although CAMD is now an integral part of many drug discovery projects, there are significant challenges still facing its practitioners, particularly the prediction of binding affinity.