A Computerized Approach to Quantitative Biochemical Structure—Activity Relationships

Abstract

A general approach to the computerization of quantitative biomedical—chemical structure—activity studies is discussed. There are two main problems to consider. One is the formulation of quantitative relationships using physicochemical parameters and regression analysis. As such equations are derived, the problem of organization of the mass of data must be solved. The most suitable, relatively inexpensive method for dealing with the structures of organic compounds via computers is the Wiswesser Line Notation method. This notation and the proper computer program can be of great help in comparative pharmacodynamics.