ABSTRACT
This chapter describes an area of research that is finding new uses every day. The tools of computational chemistry-computers and software-have become so ubiquitous that there are few chemists left today who have not heard of them or used them. However, the reader may reasonably ask: Why is there a chapter on computational chemistry in a book on stress testing of pharmaceutically interesting compounds? The reason does not lie in a vast number of papers crying for review. Indeed, relatively little work has been published in this area thus far. So what is the reason? The objective of this chapter is to increase awareness of how computational chemistry can be used by pharmaceutical chemists to help confront some of the research problems they face in stress testing research. Hence, the nature of this chapter is intended to be primarily tutorial . . . and perhaps with a little proselytizing for increased use of the powerful techniques of computational chemistry now available.
