TABLE 5

Prediction of the inhibition of ABCG2-mediated MTX transport by gefitinib

The inhibition (%) of ABCG2-mediated MTX transport by 10 μM gefitinib was predicted from the following formulation: Inhibition predicted (%) = Σ C(i) × Score(i) + constant. The symbol (i) designates a specific descriptor (i). The “score” means the presence or absence of the corresponding descriptor. The predicted inhibition was estimated to be 104.16%, consistent with the actual inhibition (95%) observed in our experiments.


DES(i)

C(i)

Score(i)

C(i) × Score(i)
H121 65.38 1 65.38
D023 50.10 1 50.10
M240 21.97 0 0
OH 12.40 0 0
M531 -13.06 1 -13.06
J2 -19.99 1 -19.99
H481 -31.64 0 0
RS4 -91.65 0 0
Constant 21.73 1 21.73
Total


104.16