QSAR analysis and validation studies on substituted spiropiperidines as GlyT1 inhibitors


Abstract

QSAR (Quantitative Structure Activity Relationship)studies were carried out on a set of 61 N-(2-aryl-cyclohexyl) and N-(2-hydroxy-2-aryl-cyclohexyl) substituted spiropiperidines as GlyT1 inhibitors (Glycine Transporter1) 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 r2(R2cv,ext) and the regression of observed activities against predicted activities and vice versa for validation set were described to analyse the predictive ability of the QSAR model. An accurate and reliable QSAR model involving six descriptors was chosen based on the FIT Kubinyi function. Applicability domain of QSAR model such as leverages, y-randomization test and RMSE (Root Mean Square Error) of training and validation set were reported

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