Fig. 8.

Performance of eSynth in the self-benchmarking test. Cumulative fraction of compounds reconstructed with the Tanimoto coefficient (TC) shown on the x-axis (logarithmic scale). Saturated linkers (gray line) can form all possible connections with rigid fragments, whereas unsaturated linkers (black line) can only form as many connections as present in their parent molecules. The inset shows the cumulative fraction of all compounds (solid line) and successful cases with a TC of ≥0.8 (dashed line) computationally synthesized by eSynth in 1 h