Fig. 7.

SYBA fragment score visualization. Fragment score is projected on the fragment root atom and the whole molecule is visualized as a similarity map [74]. The more frequent the fragment is in the S₊ data set compared to the S_- data set, the greener is its central atom. Similarly, the more frequent the fragment is in the S_- data set compared to the S₊ data set, the redder is its central atom. This visualization enables to analyze the contributions of the individual parts of the molecule to its synthetic accessibility. In the HS molecule, the quaternary carbon is most problematic. Another substructure decreasing compound synthetic accessibility is a fused cyclopropane ring as can be observed both in ES and HS compounds