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- W2021303513 abstract "Three-dimensional quantitative structure–activity relationship (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). 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. The superimposed CoMFA models on the receptor site of FBPase are guiding the design of potential inhibitory structures directed against FBPase activity." @default.
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- W2021303513 date "2011-03-01" @default.
- W2021303513 modified "2023-09-29" @default.
- W2021303513 title "Protein-based alignment in 3D-QSAR of FBPase inhibitors" @default.
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- W2021303513 doi "https://doi.org/10.1016/j.ejmech.2010.12.027" @default.
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