Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7803207 | European Journal of Medicinal Chemistry | 2011 | 8 Pages |
Abstract
⺠3D-QSAR of FBPase Inhibitors” reported 3D-QSAR studies were performed on Frusectose-1, 6-bisphosphatase (FBPase) inhibitors, based on molecular docking obtained by using GOLD and comparative molecular field analysis (CoMFA). ⺠Partial least square (PLS) analyses were determined by the leave-one-out (LOO), leave-20%-out and leave-50%-out cross-validation procedures. ⺠Three random splits into training and test sets had been performed and the high leave-one-out (LOO) cross-validated correlation coefficients q2 of 0.781, 0.725 and 0.801, respectively, revealed that the models are useful tools for the prediction of test sets as well as newly designed structures against FBPase activity.
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Authors
Ping Yi, Ying-Tong Di, Wei Liu, Xiao-Jiang Hao, Yong Ming, Du-Shu Huang, Jin Yang, Zhong-Zhou Yi, Zi-Jing Li, Rui-Dong Yang, Ju-Cheng Zhang,