6D-QSAR for predicting biological activity of human aldose reductase inhibitors using quasar receptor surface modeling

Table 3 Observed dissociation constant, pK_d(exp) of the human aldose reductase (AR) inhibitors vs. their predicted values using GOLD and AutoDock through 6D-QSAR analysis

Compound	pK_d(exp)	pK_{d(pred_GOLD)}	pK_{d(pred_AutoDock)}
a1	8.18	8.18	8.16
a2	7.17	7.16	7.08
a3	6.04	6.12	5.73
a4	7.45	7.34	7.43
a5^a	5.18	4.65	4.37
a6	5.55	5.45	5.49
a7	5.12	5.79	5.92
a8	7.27	7.18	7.24
a9^a	6.21	6.02	5.70
a10	5.49	5.16	5.26
a11	7.49	7.41	7.49
a12^a	7.40	7.38	7.09
R²	–	0.92	0.92
Q²_(LOO)	–	0.90	0.89
R²_Test	–	0.76	0.58
RMS deviation training set	–	0.35	0.40
Maximal deviation training set	–	0.90	1.07
RMS deviation test set	–	0.44	0.78
Maximal deviation test set	–	0.71	1.09

Statistical parameters for the performance of predictive obtained models are also listed
LOO leave-one-out
^aTest set

ISSN: 2661-801X