. 2013 Nov 8;18(11):13870–13885. doi: 10.3390/molecules181113870

Table 4.

Prediction regression model of reference data set.

Parameters	IIA	IIB	IIC	IID	IIE	IIF	IIG
n ^a	77	77	77	77	77	77	77
q^{2 b}	0.475	0.468	0.436	0.594	0.583	0.597	0.598
r²^c	0.497	0.497	0.463	0.624	0.609	0.645	0.648
r	0.704	0.704	0.680	0.789	0.780	0.803	0.804
F ^d	73.98	74.03	64.68	61.29	57.51	67.20	67.98
SEE ^e	0.537	0.537	0.554	0.467	0.477	0.454	0.450
logD ^f	0.313			0.212	0.192	0.225	0.200
PSA ^g		−0.006			−0.004		−0.004
HCPSA ^h			−0.011	−0.007		−0.007
rgyr ⁱ						−0.082	−0.130
f_rtob^j						0.431	0.362
c ^k	−5.261	−4.313	−4.278	−4.685	−4.707	−4.497	−4.313

^a Number of compounds for reference data set; ^b Leave-one-out cross validated correlation coefficient; ^c Non-cross-validated correlation coefficient; ^d F-test value; ^e Standard error estimate of non-cross-validated correlation coefficient; ^f Distribution coefficient; ^g Polar surface area; ^h High charged polar surface area; ⁱ Radius of gyration; ^j Fraction of rotatable bonds; ^k Constant.