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INTRODUCTION Acetylcholinesterase enzyme (AChE) is the main target in Alzheimer's disease therapy and designing of novel AChE inhibitors is a great deal of attention. METHODS In this study, 2D-QSAR and… Click to show full abstract
INTRODUCTION Acetylcholinesterase enzyme (AChE) is the main target in Alzheimer's disease therapy and designing of novel AChE inhibitors is a great deal of attention. METHODS In this study, 2D-QSAR and 3D-QSAR models were generated using stepwise multiple linear regressions (SW-MLR) and comparative molecular field analysis (CoMFA) respectively. RESULTS It was found that CoMFA model with r2 of 0.947 for the training set and r2 of 0.816 for the test set is more favorable than model which is established by SW-MLR method with r2 =0.825 and r2pred =0.778 in 2D-QSAR. CONCLUSION In addition, obtaining models were validated by cross validation with cut off values of q2 > 0.5 and r2pred > 0.6.
Journal Title: Current computer-aided drug design
Year Published: 2018
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