Computer-aided identification of a series of novel ligands showing high potency as hepatitis C virus NS3/4A protease inhibitors

Bulletin of the National Research Centre

Table 1 QSAR models validation parameters and scores

Statistical parameter	Values for the developed model	Threshold value	Comments	Source
Internal validation (validation with the training set data)
LOF	0.1574
R²	0.7704	> 0.6	Passed	a
R²_adj	0.7402	> 0.6	Passed	b
F	25.4979
Q²_LOO	0.6914	> 0.5	Passed	b
SEE	0.4175
RMSE	0.3880
\(R_{{m\left( {{\text{LOO}}} \right)}}^{2}\)	0.6507	> 0.5	Passed	c
\(R_{{m\left( {{\text{LOO}}} \right)}}^{2^{\prime}}\)	0.5106	> 0.5	Passed	c
\(\Delta R_{{m\left( {{\text{LOO}}} \right)}}^{2}\)	0.1401
^cR²_p	0.7025	> 0.5	Passed	d
External validation (validation with test set data)
R²_(pred)	0.7047	> 0.6	Passed	a
r²	0.6359	> 0.5	Passed	e
r²₀	0.6235	> 0.5	Passed	e
r′²₀	0.5651	> 0.5	Passed	e
\|r²₀− r′²₀\|	0.0584	< 0.3	Passed	e
\(r^{2} - r_{o}^{2} /r^{2}\)	0.0195	< 0.1	Passed	f
k	1.0004	0.85 < k < 1.15	Passed	f
\(r_{o}^{2} - r_{o}^{^{\prime}2} /r_{o}^{2}\)	0.0937	< 0.1	Passed	f
k′	0.9979	0.85 < k < 1.15	Passed	f

a = (Veerasamy et al. 2011), b = (Tropsha 2010), c = (Damme and Bultinck 2007), d = (Roy et al. 2012), e = (Golbraikh and Tropsha 2002), f = (Tropsha et al. 2003)