ASSESSING THE ABILITY OF CHEMICAL SIMILARITY MEASURES TO DISCRIMINATEBETWEEN ACTIVE AND INACTIVE COMPOUNDS

A method for assessing the biological discriminating power of chemical similarity measures is presented. The main concern of this work was t o develop an objective way of evaluating different similarity measures in terms of how well they distinguished between active and inactive c ompounds. In addition, we have explored the level of similarity requir ed for optimal separation and commented on its implications for work i n the field of chemical diversity studies. The results for one simple similarity measure showed that statistically significant separation co uld be achieved, and indicated a reasonable similarity value for futur e work.