Sapre et al.: 2-Dimensional Quantitative Structure-Activity Relationship Modeling Study of Glycine / ... Scientific paper 2-Dimensional Quantitative Structure-Activity Relationship Modeling Study of Glycine/ N-methyl-D-aspartate Antagonist Inhibition: Ge

A comparative study of genetic function approximation (GFA) and multiple linear regression analysis(MLR) techniques for understanding 2D quantitative structure-activity relationship (2D-QSAR) on N-methyl-D-aspartate (NMDA) in-hibitors was conducted using distance and connectivity based topological indices (Wiener, Balaban and Randic Indices). Models generated were used to predict the inhibitory activity for a set of test compounds. The results indicat-ed that the GFA method proved to be superior of the two in developing 2D QSAR model in all the cases (Uni- as well as multi-variate). Individual topological indices have also been studied to understand their correlation potential. In all the cases (Wiener, Balaban and Randic), the results gave a high value of correlation (R2> 0.80, Q2> 0.79) for the GFA method while the MLR method yielded poor correlation (R2 < 0.60 and Q2 < 0.55). Among the three indices, Randic connectivity index proved to be the best in describing the 2D-QSAR for this series of NMDA inhibitors (R2 = 0.893, Q2 = 0.880, F-ratio = 216.393