Prediction of Activity of Carbonic Anhydrase Inhibitor Drugs Based on QSAR Studies

A quantitative structure-activity relationship (QSAR) model, based on three quantum chemical descriptors obtained from the benzene sulphonamide derivatives using the density functional theory (DFT) method. Then this developed model was used to predict the benzene sulphonamide binding constant. The QSAR model has correlation coefficient R of 0.901 and the standard error of 0.646. Also, the predictive power of this model was further examined by leave-7-out cross validation procedure which the obtained statistical parameters were: Q(2)=0.991 and SPRESS=0.4686 that giving a good enough predictive power. The selected descriptorsare: molecular weight (MW), absolute hardness (AH), HOMO energy (HOMO), respectively.