Development of a graphic program for quantitative drug design

A graphic program for quantitative drug design is described; it is used for the design stage of candidate compounds after a regression equation has been established for estimation of biological potencies in the Hansch—Fujita and Free—Wilson methods. Information flow is controlled by function-key and concomitant alphanumeric-key operations. In the program, substituents are easily introduced into a parent structure, and a perspective molecular model of the resulting derivative is displayed. Conformational changes of a molecule can be followed by rotating atomic groups. The data bank contains 337 possible substituents with 20 physicochemical parameter values and constituent atomic coordinates for each substituent. Examples are shown to illustrate the program.