Table 4 The QSAR model with the corresponding parameters of estimates
Model A (for activation activity) | ||
pIC50 = − 0.0413 k2alpha − 0.0003 Id + 0.5530 IdwAverage − 3.1819 | ||
F-stat = 3.9664 p-value < 0.001 | ||
\(r^{2}\) = 0.3182 | \(q^{2}\) = 0.0693 | \(r^{2}_{pred}\) = 0.9586 |
\(r^{2} \left( {se} \right)\) = 0.0933 | \(q^{2} \left( {se} \right)\) = 0.1090 | \(r^{2}_{pred} \left( {se} \right)\) = 0.0204 |
Model B (For inhibition activity) | ||
pIC50 = 0.3241Most+vePotential + 0.0000MomInertiaY − 0.3600DeltaEpsilonC + 1.9116 | ||
F-stat = 1.5682 p-value < 0.001 | ||
\(r^{2}\) = 0.0845 | \(q^{2}\) = 0.1148 | \(r^{2}_{pred}\) = 0.5227 |
\(r^{2} \left( {se} \right)\) = 0.0804 | \(q^{2} \left( {se} \right)\) = 0.0887 | \(r^{2}_{pred} \left( {se} \right)\) = 0.0387 |