Table 4.

Topological indices based training QSAR model and interpretation of the modeled descriptors

Validated training QSAR model

$\begin{array}{cc}\hfill \text{pIC5}0& =\left(-10.234\right)+\left(-9.3\right)\ast \text{BIC5}+\left(-1.83\right)\ast \text{GATS7e}+\left(-3.19\right)\ast \text{MATS7e}+\left(4.81\right)\ast \text{BEHe4}\hfill \\ \hfill & +\left(-1.21\right)\ast \text{EEig12r}+\left(-0.065\right)\ast \text{DP12}+\left(1.89\right)\ast \text{BELm7}+\left(3.1\right)\ast \text{PCR}\hfill \\ \hfill \end{array}$ $\begin{array}{c}\hfill \text{N}=50,{\text{R}}^2=0.870,{\text{Q}}^2=0.810,\text{Pred}\_\text{R2}=0.737,{\text{r}}_{\text{m}}^2=0.659,\\ \hfill {\text{Average r}}_{\text{m}}^2\left(\overline{{\text{r}}_{\text{m}}^2}\right)=0.682,{\text{Delta r}}_{\text{m}}^2\left(\mathrm{\Delta }{\text{r}}^{2_{\text{m}}}\right)=0.04,\text{SEE}=0.282\end{array}$

Modeled descriptors	Interpretation
BIC5	Bond information content index (neighborhood symmetry of 5-order)
GATS7e	Geary autocorrelation—lag 7/weighted by atomic Sanderson electronegativities. 2D autocorrelations
MATS7e	Moran autocorrelation—lag 7/weighted by atomic Sanderson electronegativities
BEHe4	Highest eigen value of number 4 of burden matrix/weighted by atomic Sanderson electronegativities
EEig12r	Eigenvalue 12 from edge adj. matrix weighted by resonance integrals
DP12	Molecular profile number 12
BELm7	Lowest eigenvalue number 7 of Burden matrix/weighted by atomic masses
PCR	ratio of multiple path count over path count