Fig. 2

Schematic illustration of generating the transformation products (PROXIMAL step 2). a The example drug, acetaminophen, is shown represented in KEGG atom type format. The .mol file was downloaded from KEGG. b A list of atoms comprising acetaminophen and their adjacent and distant neighbors. c The products predicted to result from modifications of the reaction center at atom number 11 are N-acetyl-p-benzoquinone imine, acetaminophen glucuronide and acetaminophen sulfate