SoM Phase I/Phase II prediction
The result of the SoM prediction for phase I and phase II highlights the predicted sites of metabolism (pSOMs) and provides an overall probability score indicating how likely a given compound is to be a substrate for a specific enzyme. This probability score is derived from the energy of the docking pose, which is determined by exposing the SoM to the enzyme’s reactive region (cofactor or catalytic residues). For each predicted SoM, the possible metabolite structure can be determined based on the enzyme’s reaction mechanism.