QSAR analysis of substituted phenyl-piperazine analogs as Histamine H1-receptor antagonists

QSAR (Quantitative Structure Activity Relationship) studies were carried out on a set of 26 chalcone, pyrimidine and pyrazole substituted phenyl-piperazines as potent histamine H1-receptor antagonists using multiple regression procedure. The activity contributions of these compounds were determined from regression equation and the validation procedures such as external set cross-validation r 2 , (R 2 cv,ext) and the regression of observed activities against predicted activities and vice versa for validation set were described to analyze the predictive ability of the QSAR model. An accurate and reliable QSAR model involving five descriptors was chosen based on the FIT Kubinyi function which defines the statistical quality of the model. Applicability domain of QSAR model such as training and test set leverages, y-randomization were reported.