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. Author manuscript; available in PMC: 2013 Jun 25.
Published in final edited form as: J Chem Inf Model. 2012 May 29;52(6):1637–1659. doi: 10.1021/ci300009z

Figure 7.

Figure 7

Substrates with an observed SOM predicted in the top two rank-positions by TOP QC SCR models and not TOP SCR models in the left panel, and by TOP SCR models but not TOP QC SCR models in the right panel. The first, second and third predicted SOMs are designated by 1, 2 and 3 for TOP SCR models and A, B and C for TOP QC SCR models. Primary and secondary observed sites of oxidation are designated by solid circles and coarsely hashed circles respectively.