Table 7.

Summary of the QSAR equations developed for compounds under the study.

Cell Line: MCF-7

GP = 89.07 ± 6.24 + 36.51 ± 6.05NRS − 7.88 ± 2.51 CATS2D_06_DL − 4.81 ± 0.63 F07[C–C]

R2 = 0.77; Q2 = 0.59; F = 19.77; p = 6.3 × 10−6

pNRS = 0.000011; pCATS22_06_DL = 0.005632; pF07[C–C] = 0.000001

Cell Line: HeLa

GP = 11409.30 ± 3252.32 − 24.10 ± 4.46 F08[C–S] − 3993.18 ± 1140.25 qpmax + 18.60 ± 5.92 CATS2D_07_DA + 0.24 ± 0.09 ECC

R2 = 0.76; Q2 = 0.81; F = 13,77; p = 3.5 × 10−5

pF08[C–S] = 0.000048; pqpmax = 0.002732; pCATS2D_07_DA = 0.005922; pECC = 0.020743

Cell Line: HCT-116

GP = 146.53 ± 7.22 − 4.32 ± 0.76 CATS2D_03_LL − 15.90 ± 2.51 F05[C–S] + 5.98 ± 1.20 C-024 + 9.59 ± 3.72 B10[C–S]

R2 = 0.89; Q2 = 0.83; F = 36.89; p = 6.08 × 10−8

pCATS2D_03_LL = 0.000026; pF05[C–S] = 0.000007; pC-024 = 0.000114; pB10[C–S] = 0.019460

R²—squared correlation coefficient for training set; Q²—squared correlation coefficient for test set; F—Fisher’s test; p—p-value for Fisher’s test for the whole equation and particular descriptors.