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. Author manuscript; available in PMC: 2008 Aug 15.
Published in final edited form as: J Med Chem. 2006 Jun 15;49(12):3553–3562. doi: 10.1021/jm060092o

Figure 6. Correlation of GOLD score with antithrombin binding affinity.

Figure 6

Modified GOLD score (See Methods) determined following 100,000 iterations and multiple docking runs linearly increases with the observed antithrombin binding affinity under physiological conditions. Only those antithrombin complexes for which binding affinities were measured under essentially equivalent conditions are used for analysis. Labels refer to pentasaccharide or its variant, identified in Figures 1 and 2, interaction with wild-type antithrombin. H5/K114, H5/K125 and H5/R129 refer to natural pentasaccharide H5 interaction with mutant antithrombins.58-60 Solid line represents linear regression line with slope of 4.2 GOLD score per kcal/mol and an intercept of 78.9 GOLD score. See text for details.