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Table 8 External validation

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

Validation bounds

Mathematical expression

Threshold

Model

Comment

Slope of the plot of observed Activity versus calculated activity (k)

\(\frac{{\Delta Y_{{{\text{cal}}}} }}{{\Delta Y_{{{\text{obs}}}} }}\)

0.85 < k < 1.15

1.016

Passed

Slope of the plot of calculated versus observed activity values (k’)

\(\frac{{\Delta Y_{{{\text{obs}}}} }}{{\Delta Y_{{{\text{cal}}}} }}\)

0.85 < k < 1.15

0.9210

Passed

\(/r_{{\text{o}}}^{2} - r_{{\text{o}}}^{{{\prime }2}} /\)

 

 < 0.3

0.0142

Passed

\(\frac{{r^{2} - r_{{\text{o}}}^{{{\prime }2}} }}{{r^{2} }}\)

 

 < 0.1

0.0032

Passed

\(\frac{{r^{2} - r_{{\text{o}}}^{{{\prime }2}} }}{{r^{2} }}\)

 

 < 0.1

0.00421

Passed

\(R_{{{\text{test}}}}^{2}\)

\(1 - \frac{{\sum \left( {Y_{{{\text{ext}}}} - \overline{Y}_{{{\text{ext}}}} } \right)^{2} }}{{\sum \left( {Y_{{{\text{ext}}}} - \overline{Y}} \right)^{2} }}\)

\(R_{{{\text{pred}}}}^{{2}}\) > 0.6

0.7883

Passed