Computer-aided drug design: getting the best results.
There are two major stages in the design of drug molecules: lead-molecule development and lead-molecule optimization. Whereas a variety of computational chemistry and molecular modeling (CC/MM) techniques are now routinely and successfully applied to the optimization stage of drug design, the generation of initial lead compounds has proven a more difficult problem for the CC/MM approach. Only recently has the design of lead molecules by this route become a subject of active research. This article looks at the factors which must be considered carefully when incorporating CC/MM methods into different aspects of drug-design strategies.
Dixon
J S
JS
SmithKline Beecham Pharmaceutical R & D, King of Prussia, Pennsylvania 19406-0939.
D003201:Computers; D015195:Drug Design; D008958:Models, Molecular; D011955:Receptors, Drug / Q000737:chemistry; D013816:Thermodynamics
D011955:Receptors, Drug