Fig 1. Correlation between calculated (∆G_bind ^Calc) and observed (∆G_bind^Obs) binding free energies obtained for the CYP 1A2 LIE model (Eq 4, α = 0.587 and β = 0.267).

The solid line indicates ideal correlation between ∆G_bind^Obs and ∆G_bind^Calc, and dashed lines represent deviations between calculated and experimental values of ±5 kJ mol⁻¹ (corresponding to an error well within 1.0 pK _i units). Compounds from the training set are represented in black. Test-set compounds that were found to be outlier in 0, 1, 2, and 3 analyses are represented in green, yellow, orange, and red, respectively.