Computer-aided Drug Design

This chapter describes computer-aided drug design. In the early days of drug design, success often relied on a significant element of luck. As the drug design process developed, medicinal chemists were able to produce guidelines which made the process much less dependent on luck, allowing a more informed choice with respect to which molecules to synthesize. During the latter part of the twentieth century, the increase in the power of computers led to the realization that they could prove extremely useful in aiding the drug design process. This resulted in the development of a new tool to be used in drug design, namely computer-aided drug design. The chapter notes that the use of computers in aiding drug design takes a number of forms, such as the storage and prediction of data (cheminformatics); quantitative structure-activity relationships (QSAR); computer modelling of molecular properties; drug-receptor interactions; and receptor mapping.