QSAR study of HCV NS5B polymerase inhibitors using the genetic algorithm-multiple linear regression (GA-MLR)

3D-QSAR Modeling on 2-Pyrimidine Carbohydrazides as Utrophin Modulators for the Treatment of Duchenne Muscular Dystrophy by Combining CoMFA, CoMSIA, and Molecular Docking Studies

“…Quantitative structure–activity relationship (QSAR) modeling has gained considerable popularity as a suitable alternative to practical studies in predicting changes in the activity of molecules by changes in their structure. − The 3D-QSAR methods have emerged as a more sophisticated approach for modeling structure–activity relationships in drug discovery. − This method considers the complete 3D representation of molecules, taking into account their steric characteristics and the associated electrostatic effects that influence their biological activity. − Investigating changes in the biological activity of molecules by changing their structure, based on quantitative relationships using computational algorithms and statistical techniques, is the goal of 3D-QSAR studies. , Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) are two prominent analysis techniques among the various methods used in 3D-QSAR. In the CoMFA technique, by preparing contour maps and examining the steric and electrostatic fields around a compound, it is possible to obtain the highest biological activity available for the molecule in a virtual Cartesian grid .…”