Figure 4.

Composition of nontoxic and toxic compounds. The scatter plot shows the frequencies of eMolFrag-extracted chemical fragments from US FDA-approved (nontoxic) and TOXNET (toxic) molecules. The dotted black line is the line of regression, and the gray area represents the corresponding confidence intervals. Examples of three commonly found FDA-approved fragments (piperidine, piperazine, and fluorophenyl) are in green, whereas fragments of more commonly toxic fragments from the TOXNET data set (chlorophenyl, n-butyl, and acetic acid) are in red. Adapted from Figure 8 in Pu et al.²⁴