Prediction of the Action of Ligands of Steroid Hormone Receptors

Several predictive models have been created using two main calculation methods, PASS and SIMCA. These models predict a type of a physiological response of steroid compounds induced by their binding to nuclear receptors of steroid hormones. Ten models of agonists and antagonists of estrogen, progesterone, androgen, glucocorticoid and mineralocorticoid receptors have been considered. Two variants have been used in the case of SIMCA (the Dragon descriptors and indices of similarity); these included molecular and constitutive features and indices of similarity, respectively. It has been shown that using discriminant analysis and a structural formula of the compound of interest it is possible to predict a spectrum of its actions with an average accuracy of 80–85%.