Table 5: Regression analysis of computed QM binding energy (∆∆GQMcom) of AVSHx and their observed activities.

Regression analysis C D
pIC 50 exp = 0.817×ΔΔ H QM +4.950 ( C ) - -
pIC 50 exp = 0.154×ΔΔ G com +5.210 ( D ) - -
Number of Compound n 6 6
Square correlation coefficient regression R2 0.97 0.77
LOO cross-validated Square correlation R xv 2 0.96 0.72
Standard error of regression σ 0.13 0.36
Regression statistical significance, F-Test 126.45 13.71
Level of statistical significance α > 95% > 95%
Range of activities (µM) 0.35-22.4