Structure‐Activity Relationships of a Steroid Family using Quantum Similarity Measures and Topological Quantum Similarity Indices

Abstract

Abstract This work will try to study an application example of quantum similarity measures, in order to determine quantitative relationships between the structure and biological activity for a family of steroids. The studied family is composed of 31 molecules, and the property analyzed is the affinity to the corticosteroid binding globulin receptor. Two methodologies have been chosen to perform QSAR on the mentioned steroid set. Both methodological frameworks are based on quantum similarity measures, the first one is based on the use of similarity indices as molecular descriptors and the second methodology uses quantum similarity topological indices for the same purpose. The use of molecular descriptors, 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‐QSAR techniques.