کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1393469 | 1501213 | 2008 | 10 صفحه PDF | دانلود رایگان |
Three-dimensional quantitative structure-activity relationship (3D-QSAR) models were developed for 46 triazafluorenone derivatives, inhibiting metabotropic glutamate receptor subtype 1 (mGluR1). It includes molecular field analysis (MFA) and receptor surface analysis (RSA). The QSAR model was developed using 35 compounds and its predictive ability was assessed using a test set of 11 compounds. The predictive 3D-QSAR models have conventional r2 values of 0.908 and 0.798 for MFA and RSA, respectively; while the cross-validated coefficient rcv2 values of 0.707 and 0.580 for MFA and RSA, respectively. The results of 3D-QSAR methodologies provide a powerful tool directed to the design of novel and selective triazafluorenone inhibitors.
3D-QSAR studies, including MFA and RSA was performed on 46 triazafluorenone derivatives as inhibitors of metabotropic glutamate receptor subtype 1 (mGluR1) to predict the importance of proper steric and electrostatic fragments, which are necessary for higher activity.Figure optionsDownload as PowerPoint slide
Journal: European Journal of Medicinal Chemistry - Volume 43, Issue 5, May 2008, Pages 1025–1034