PROXIMAL: a method for Prediction of Xenobiotic Metabolism

BMC Systems Biology

Table 3 Score and ranking for the predicted products of Phase I biotransformation of PCB3

Metabolites	CYPs	Score	Rank	Literature
PCB^I ₁	1A1ˣ, 1B1ˣ, 1A2, 2A6, 2B6, 2C9, 2C19, 2E1, 3A4	0.1172	1	[8, 58, 59]
PCB^I ₂	1B1ˣ, 2B6, 2C8, 2C9, 2C18ˣ, 2C19, 2D6, 2E1, 3A4, 3A5ˣ	0.1113	2	[8, 58]
PCB^I ₃	1A1ˣ, 1B1ˣ, 2C8, 2C9, 2E1, 3A4	0.1086	3
PCB^I ₄	2B6, 3A4	0.0372	4	[8, 58]
PCB^I ₅	3A4	0.0358	5	[8]
PCB^I ₆	2E1	0.0317	6	[8, 58, 59]
PCB^I ₇	2E1	0.0317	7
PCB^I ₈	2C9, 2C19	0.0273	8	[8]
PCB^I ₉	1A2	0.0037	9
PCB^I ₁₀	2D6	0.0007	10	[8, 58]

The first column shows the predicted compounds resulting from Phase I biotransformation. The notation is the same as in Fig. 5. The second column indicates the CYP families responsible for the biotransformations. The superscript ˣ is added to enzymes for which activity/abundance data in human liver samples were unavailable, and the enzymes were thus not included in the score calculation. The 3rd and 4th columns show the calculated scores and rank. The last column lists the references reporting the predicted compound

ISSN: 1752-0509