Protein-based alignment in 3D-QSAR of FBPase inhibitors

► 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). ► Partial least square (PLS) analyses were determined by the leave-one-out (LOO), leave-20%-out and leave-50%-out cross-validation procedures. ► 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.