Abstract: The several predictive models based on two well-known methods PASS and SIMCA were created. These models predict a type of physiological response of steroid compounds binding to nuclear receptors of steroid hormones. We considered 10 variants: the agonists and the antagonists of estrogen, progesterone, androgen, glucocorticoid and mineralocorticoid receptors respectively. Two different sets of descriptors were used during SIMCA (the Dragon descriptors and indices of similarity). The results of discriminant analysis are good enough with average accuracy of 80-85%.
Reference: Fedyushkina I.V., Romero Reyes I.V., Lagunin A.A., Skvortsov V.S., Mode of action prediction of ligands of steroid hormone receptors, Biomeditsinskaya khimiya, 2013, vol: