Fig. 11

Distributions of top molecule scores, as assessed by the GuacaMol goal-directed scoring functions. Medians are shown as black lines. Only the best molecule of each population is included. The benchmark suite consists of 20 individual benchmarks, but for clarity’s sake the results of all benchmarks were aggregated. A per-benchmark breakdown can be found in Additional file 1: Figure S1. Stars on top of the distributions indicate statistically significant differences with the “no constraints” control group. A more detailed statistical analysis can be found in Additional file 1: Table S5