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. Author manuscript; available in PMC: 2014 Mar 25.
Published in final edited form as: J Chem Inf Model. 2013 Mar 14;53(3):560–572. doi: 10.1021/ci300502h

Figure 4. ROC Comparison of MM/PBSA vs. GOLD Docking.

Figure 4

A. The complete data set is shown; actives are defined as compounds determined to bind PurE by experimental methods. B. A 65 compound subset that has undergone CAIR competition studies is shown; actives are defined as compounds competitive for the CAIR product in the PurE active site.