STRUCTURE-ACTIVITY-RELATIONSHIPS OF A STEROID FAMILY USING QUANTUM SIMILARITY MEASURES AND TOPOLOGICAL QUANTUM SIMILARITY INDEXES

This work will try to study an application example of quantum similari ty measures, in order to determine quantitative relationships between the structure and biological activity for a family of steroids. The st udied family is composed of 31 molecules, and the property analyzed is the affinity to the corticosteroid binding globulin receptor. Two met hodologies have been chosen to perform QSAR on the mentioned steroid s et. Both methodological frameworks are based on quantum similarity mea sures, the first one is based on the use of similarity indices as mole cular descriptors and the second methodology uses quantum similarity t opological indices for the same purpose. The use of molecular descript ors, obtained from quantum similarity topological indices constructs, constitutes a new technique developed recently in our laboratory to be used in QSAR in close relationship with the already explored field of quantum similarity measures. Results become comparable to other 3D-QS AR techniques.