Figure 4.

Relationship between experimental (pKi_exp) and predicted pKi values using linear regression analysis to measure correlation strength for examined chemical compounds. The predicted values were calculated from the iDOCK runs (Department of Computer Science and Engineering, Chinese University of Hong Kong, Hong Kong) (pKi_pred) and POLSCORE (pKi_POLSCORE) (A and B). The Althotas virtual laboratory webserver (Virtua Drug Ltd, Budapest, Hungary) was used to estimate the inhibition constants (pKi₁–pKi₃) applying the human homology and mouse P-gp models, respectively (C–E).

Abbreviations: pKi, negative decimal logarithm of inhibition constant; pred, predicted; POLSCORE, polynomial empirical scoring; P-gp, P-glycoprotein.