THE USE OF STRUCTURE GENERATORS IN PREDICTIVE PHARMACOLOGY AND TOXICOLOGY

The analysis of pharmacological effects of chemical compounds often re quires expensive of database searches. But in many cases, some of the most useful (or toxic) substances are overlooked because they are miss ing in the experiment schedule or in the database etc. In the recent y ears quantitative structure-activity relationship (QSAR) studies have shown several correlations of physiochemical properties and topologica l information indices. In the present paper, the use of an automatic s tructure generator is studied for detecting compounds with maximal act ivity by (carefully) extrapolating these correlations. So assumptions of optimal activity can be easier evidenced or discarded. The ideas ar e outlined on barbiturates and monoketones.