Fig. 4. Histograms computed for the test set of ca. 20 000 ChEMBL compounds showing whether a retrosynthetic route could be found by AiZynthFinder for a given compound (green) or not (red), and their distributions across each of the scores in current use. There is no threshold value at which the current scores are able to separate compounds that can be solved by AiZynthFinder (green) from those that cannot (red). This highlights how the scores have potential for misuse in generative modelling and filtering sets of compounds.
