Abstract

Objective: The Quantitative structure-activity relationship (QSAR) analyses were carried out for a series of some 1,2-benzisoxazole derivatives to find out the structural requirements of their antipsychotic activities. Materials and Methods: Multiple linear regression (MLR) methodology coupled with various feature selection methods viz. stepwise (SW), genetic algorithm (GA) and simulated annealing (SA) were applied to develop QSAR models which were further validated for statistical significance and predictive ability by internal and external validation. Results: The statistically significant most excellent 2D QSAR model having correlation coefficient r2 = 0.7249 and cross validated squared correlation coefficient q2 = 0.6941with external predictive ability of pred_r2 = 0.6091was developed by SW-PLS with the descriptors like SaaCHE-index, SssOE-index, T_T_S_7, T_N_O_3 and SsssCHcount. Conclusions: The results of the present study may be helpful for the designing potent analogues as antipsychotic agents.

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