Table 2.

Validation parameters of the model.

Parameter	Threshold	Model value	RemarkR
R2	R2 > 0.6	0.912	Passed5
R2adj	R2adj > 0.5	0.878	Passed5
F	Large	27.001	Passed5
Q2cv	Q2cv > 0.5	0.801	Passed5
|R2 − Q2cv|	|R2 − Q2cv| < 0.3	0.111	Passed33
SEE	Low	0.505	Passed34
R2pred	R2pred > 0.5	0.901	Passed5
r2	r2 > 0.6	0.908	Passed35
r02		0.908
r′02		0.898
|r02 − −r'02|	|r02 − −r'02| < 0.3	0.010	Passed35
K	0.85 < k < 1.15	1.022	Passed35
(r2 − −r02)/r2	(r2 − −r02)/r2 < 0.1	0.000	Passed35

^RNote: r² and r₀² are the squared correlation coefficients of the plot of the experimental versus predicted pIC₅₀ of the test set compounds with and without intercepts, respectively, and k is the gradient of the plot with intercept. r'₀² is the reverse of r₀².