Abstract
This chapter reviews the general retrometabolic drug design concepts together with computational techniques that help in the generation, ranking, or evaluation of the new drug candidates. These are general concepts, and the corresponding computer programs can make their use easier and more quantitative. The main focus in the development of these computational techniques is to provide a reliable theoretical method that can evaluate the systems of interest before experimental work is performed to minimize the time and expense of random laboratory testing and evaluation. One of the most important features in the design process is that there is no need for experimental data. Drug properties are estimated based on calculated descriptors, and the ranking could provide a good basis for selecting the safest drugs. A number of specific soft drug design strategies are presented to provide an understanding of the basic principles. Cyclodextrins prove useful in improving the solubility and stability properties of chemical delivery systems (CDSs); a number of related recent theoretical studies are also summarized.