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