Figure 3.

Calculated versus observed free energy of binding for 14 CDK2 inhibitors assessed using seven different methods. Methods include a) FMO (green diamonds), r² = 0.68; b) GBVI (orange diamonds), r² = 0.03; c) London dG (purple diamonds), r² = 0.73; d) Affinity dG (green triangles), r² = 0.31; e) Alpha HB (red diamonds), r² = 0.61; f) ASE (black diamonds) r² = 0.75; and g) QM-based scoring function (red squares) together with the 14 compound test set (blue diamonds) for the QM-scoring function, and h) the calculated versus the experimental pIC₅₀ values for the QM-scoring function, r² = 0.94. For graphs a-f, and g, the line of best fit is shown in black. Graph h shows the line of best fit as a dotted red line and the two dotted yellow lines correspond to 1 log unit boundaries.