Article ID Journal Published Year Pages File Type
7803306 European Journal of Medicinal Chemistry 2011 7 Pages PDF
Abstract
► 3D-QSAR SOMFA model of 5, 5-disubstituted aminohydantoin derivatives for BACE-1 nonpeptide inhibitors was constructed. ► The statistical results have good non-cross-validated r2 (0.842), cross-validated q2 (0.792), F-test value (254.75) and satisfied predictive ability r2pred (0.721). ► Four different alignments and two charge-assigning methods were investigated. Among the four alignment method, superposition of docked conformations give the best results. Further alignment of docked conformation by aminohydantoin scaffold may slightly degenerate the SOMFA model. ► If the active ligand conformation was available, construction of other derivatives by using the ligand as template is more appropriate.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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