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Quantitative Structure-Activity Relationship Analysis of the Anticonvulsant Activity of Some Benzylacetamides Based on Genetic Algorithm-Based Multiple Linear Regression
Abstract
Purpose: To develop the quantitative structure-activity relationship (QSAR) for predicting the anticonvulsant activity of α-substituted acetamido-N-benzylacetamide derivatives.
Methods: AM1 semiempirical quantum chemical calculation method was used to find the optimum 3D geometry of the studied molecules. Two types of molecular descriptors, including the 2D autocorrelation and GETAWAY descriptors, were used to derive a quantitative relation between anticonvulsant activity and structural properties. The relevant molecular descriptors were selected by genetic algorithm-based multiple linear regression (GA-MLR) approach.
Results: The high value of the correlation coefficient, R2 (0.900), indicate that the model was satisfactory.
Conclusion: The proposed model has good stability, robustness and predictability when verified by internal and external validation.
Keywords: Anticonvulsant, Benzylacetamides, 2D Autocorrelation, Quantitative structure-activity relationships, Multiple linear regression.
