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. 2022 Apr 1;14:20. doi: 10.1186/s13321-022-00601-y

Fig. 3.

Fig. 3

Sopt and Sdc in the EGFR, JAK2 and DRD2 Topliss-augmented datasets. From top to bottom: hexbin plots (log scale) of data control as a function of optimization score; Mean Average Difference between Sdc and Sopt as a function of Sopt (at absciss x, the MAD plotted is the MAD for molecules with optimization scores higher than x); distribution of Sdc (95 CI) as a function of optimization score. For the second and third row, the lines and boxplots stop at absciss xmax for which there is no more samples with optimization scores higher than xmax