Fig. 10

Performance of eSynth in the cross-validation test. a DUD-E targets depicted as gray triangles are positioned in the plot according to the fraction of reconstructible active compounds and the fraction of chemically similar clusters containing only reconstructible actives. Non-reconstructible actives are more uniformly distributed across clusters for those targets lying closer to the solid black diagonal line. b Cumulative fraction of compounds reconstructed with the Tanimoto coefficient (TC) shown on the x-axis. TC is calculated using Open Babel (dashed gray line) and kcombu (solid black line). The vertical dashed line delineates a TC threshold of 0.6. The inset shows a direct comparison between TC values computed by Open Babel (1D-TC) and kcombu (2D-TC) with a solid black regression line