Figure 6.

Scatter plots and regression lines of experimentally measured binding affinities versus docking scores of AutoDock4 (left), AutoDock-GIST with affinity parameter set (middle), and AutoDock-GIST with pose parameter set (right) for FXa ligands of training set (upper), test set (middle) and all data (lower). R² values represent the squares of Pearson correlation coefficients. Color plots show specific examples of improvements: blue, green, and red circles represent the ligands of 1FJS, 2J34, and 2Y5F, respectively.