Computer-Aided Drug Design in the Year 2000

Abstract

Computer-aided drug design (CADD) draws on many branches of science and computer engineering. In the past, progress in the field of “rational” drug design has largely paralleled available computer resources. It is quite likely that available raw computer power will far outstrip the average scientist's need to compute in the not too distant future. Therefore, the rate-limiting step in determining the future course of CADD will be progress in the allied fields. Without improvements in the basic theory underlying our understanding of drug adsorption, distribution, metabolism, elimination, and action, the enormous computer power that will be available will go either wasted or misused. Through extensive interviews we have attempted to survey most of the allied fields to try to understand the future of CADD.