Kazius data set example compounds. A heat map coloring of the non-toxic compound 1028-11-1 (C
) and the toxic compound 146795-38-2 (C
). Both compounds were predicted correctly. The color gradient ranges from green (toxic) to red (non-toxic). Both, the single molecule normalization (A,C) and the full data set normalization were applied (B,D). Compound C
contains a correctly identified aromatic nitro toxicophore. However, the compound has a detoxifying sulfonamide as well, rendering the compound non-toxic. The sulfonamide and parts of the aromatic ring were identified as non-toxic. In compound C
the aromatic nitro toxicophore was also identified as toxicophore. Compound C
is toxic because the red chlorobenzene substructure is not a detoxifying substructure.