Computational and pharmacokinetics studies of 1,3-dimethylbenzimidazolinone analogues of new proposed agent against Alzheimer's disease

Beni-Suef University Journal of Basic and Applied Sciences

Table 5 Validation parameters to confirm the built model

Validation bounds	Mathematical expression	Threshold	Model	Comment	Ref
Friedman LOF	$\frac{{{\text{SEE}}}}{{\left( {1 - \frac{c + d \times p}{N}} \right)^{2} }}$	Significantly low	0.0268	Passed	[24]
R²	$1 - \left[ {\frac{{\sum \left( {Y_{\exp } - Y_{{{\text{pred}}}} } \right)^{2} }}{{\sum \left( {Y_{\exp } - Y_{{{\text{train}}}} } \right)^{2} }}} \right]$	$R^{2} > 0.6$	0.9062	Passed	[24]
$R_{{{\text{adj}}}}^{2}$	$\frac{{R^{2} - p\left( {n - 1} \right)}}{n - p - 1}$	$R_{{{\text{adj}}}}^{2} > 0.6$	0.863	Passed	[24]
$Q_{{{\text{cv}}}}^{2}$	$1 - \left[ {\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{{\sum \left( {Y_{\exp } - Y_{{{\text{train}}}} } \right)^{2} }}} \right]$	$Q_{{{\text{cv}}}}^{2} > 0.6$	0.788	Passed	[24]
Significant regression			Yes	Passed
F-value (95\%)	${\raise0.7ex\hbox{${\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{p}}$} \!\mathord{\left/ {\vphantom {{\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{p}} {\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{N - P - 1}}}}\right.\kern-\nulldelimiterspace} \!\lower0.7ex\hbox{${\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{N - P - 1}}$}}$	F_(test) > 2.09	3.001	Passed	[24]
Min exp error for non-significant			0.0739	Passed	[17]

Validation bounds	Mathematical expression	Threshold	Model	Comment	Ref
Friedman LOF	\(\frac{{{\text{SEE}}}}{{\left( {1 - \frac{c + d \times p}{N}} \right)^{2} }}\)	Significantly low	0.0268	Passed	[24]
R²	\(1 - \left[ {\frac{{\sum \left( {Y_{\exp } - Y_{{{\text{pred}}}} } \right)^{2} }}{{\sum \left( {Y_{\exp } - Y_{{{\text{train}}}} } \right)^{2} }}} \right]\)	\(R^{2} > 0.6\)	0.9062	Passed	[24]
\(R_{{{\text{adj}}}}^{2}\)	\(\frac{{R^{2} - p\left( {n - 1} \right)}}{n - p - 1}\)	\(R_{{{\text{adj}}}}^{2} > 0.6\)	0.863	Passed	[24]
\(Q_{{{\text{cv}}}}^{2}\)	\(1 - \left[ {\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{{\sum \left( {Y_{\exp } - Y_{{{\text{train}}}} } \right)^{2} }}} \right]\)	\(Q_{{{\text{cv}}}}^{2} > 0.6\)	0.788	Passed	[24]
Significant regression			Yes	Passed
F-value (95\%)	\({\raise0.7ex\hbox{${\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{p}}$} \!\mathord{\left/ {\vphantom {{\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{p}} {\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{N - P - 1}}}}\right.\kern-\nulldelimiterspace} \!\lower0.7ex\hbox{${\frac{{\sum \left( {Y_{{{\text{pred}}}} - Y_{\exp } } \right)^{2} }}{N - P - 1}}$}}\)	F_(test) > 2.09	3.001	Passed	[24]
Min exp error for non-significant			0.0739	Passed	[17]