Monte Carlo Optimization Based QSAR Modeling of Angiotensin II Receptor Antagonists

The pathogenesis of essential hypertension, congestive heart failure, and reno-vascular hypertension is related to angiotensin II. This study presents QSAR modeling for a set compounds acting as II receptor antagonists based on the Monte Carlo optimization with molecular graph-based SMILES notation descriptors. Conformation independent models were developed three random splits. Various statistical approaches used assess quality models, obtained results very good. novel metric known index ideality correlation final assessment model, that suggested model was Also, fragments which account increases and/or decreases studied activity defined then computer-aided design new potential antagonists. designed inhibitors, performed use docking studies, highlighting exceptional results. methodology presented in this research can be applied seeking agents cardiovascular disorders treatment by antagonism.