ABSTRACT

One of the goals of pharmaceutical research has been to find the relationship between small-molecule chemical structure and biological activity. One simple, but widely used, method of analysis is the structure-activity relation report. This report shows a chemical structure and pieces of information describing the activity on each row. An example of a structure-activity report is shown in figure 7. The addition of quantitative measures of physicochemical properties is called QSAR and is the province of molecular modelers. Structure-activity relationship reports