Fig. 7

Prediction of substituents from Topliss trees. In A and B, an optimization path from the TT for aliphatic and aromatic substituents is shown, respectively, which corresponds to AS with an ascending potency gradient. In addition, for each path, a query for predicting the terminal fragment 4 based on word pair relationships and context-dependent EFV similarity and the resulting top 10 fragments most similar to the query are shown. EFV similarity values are reported in parentheses