Simple graph-theoretical model for flavonoid binding to P-glycoprotein (CROSBI ID 232411)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Miličević, Ante ; Raos, Nenad
engleski
Simple graph-theoretical model for flavonoid binding to P-glycoprotein
Three sets of flavonoid derivatives (N=32, 40, and 74) and logarithms of their dissociation constants (log Kd) that describe flavonoid affinity toward P-glycoprotein were modelled using six connectivity indices. The best results were obtained with the zero-order valence molecular connectivity index (0χv) for all three sets. Standard errors of the calibration models were around 0.3, and of the constants from the test sets even a little lower, 0.22 and 0.24. Despite using only one descriptor, our model proved better in internal (cross-validation) and especially in external (test set) statistics than much more demanding methods used in previous 3D QSAR modelling.
connectivity indices; dissociation constant; flavonoids; molecular modelling; P-glycoprotein
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Podaci o izdanju
67
2016.
55-60
objavljeno
0004-1254
10.1515/aiht-2016-67-2779