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Drug Off-Target Effects Predicted Using Structural Analysis in the Context of a Metabolic Network Model

Figure 6

Differential causal off-target ligand and drug binding affinities.

(A) Binding affinities of the prostaglandin I2 (prostacyclin) synthase protein for CETP inhibitors and prostaglandin H2, the endogenous substrate. (B) Binding affinities of the acyl-Coenzyme A oxidase 1, palmitoyl protein for CETP inhibitors and palmitoyl-CoA, the endogenous substrate. Each bar shows the mean binding energy predicted from docking trials. The standard error is indicated for each bar along with the number of predicted binding poses.

Figure 6