In silico studies of 2,5-disubstituted furans as active antimalarial drug candidates

Bulletin of the National Research Centre

Table 2 Validation parameters of the model

Parameters	Threshold	Model values	Remarks	References
R²	R² > 0.6	0.982	Passed	(Tropsha, 2010)
R²_adj	R²_adj > 0.5	0.974	Passed	(Tropsha, 2010)
F	Large	47992	Passed	(Tropsha, 2010)
Q²_cv	Q²_cv > 0.5	0.966	Passed	(Tropsha, 2010)
\|R² − Q²_cv\|	\|R² − Q²_cv\| < 0.3	0.016	Passed	(Eriksson et al., 2003)
SEE	Low	0.066	Passed	(Damme & Bultinck, 2007)
R²_pred	R²_pred > 0.5	0.599	Passed	(Tropsha, 2010)
r²	r² > 0.6	0.735	Passed	(Golbraikh & Tropsha, 2002)
r₀²		0.735
r′₀²		0.660
\|r₀² − r′₀²\|	\|r₀² − r′₀²\| < 0.3	0.075	Passed	(Golbraikh & Tropsha, 2002)
k	0.85 < k < 1.15	1.044	Passed	(Golbraikh & Tropsha, 2002)
(r² − r₀²)/r²	(r² − r₀²)/r² < 0.1	0.00082	Passed	(Golbraikh & Tropsha, 2002)
k′	0.85 < k′ < 1.15	0.955	Passed	(Golbraikh & Tropsha, 2002)
(r² − r′₀²)/r²	(r² − r′₀²)/r² < 0.1	0.102	Passed	(Golbraikh & Tropsha, 2002)

Note that r² is the square correlation coefficients of the plot of observed versus predicted values for the test set with intercept while r₀² is the square correlation coefficients of the same plot that passed through the origin, i.e., without intercept, and r′₀² is its reverse. k is the gradient of the plot of observed versus predicted values for the test set without intercept, and k′ is its reverse