Figure 1.

(a) Virtual screening workflow used to identify compounds that inhibited CaMKIIδ. Approximately 150,000 compounds were docked in AutoDock Vina and rescored using SVMSP. The top 500 compounds were identified and clustered to 50. Of the 50 compounds, 35 were experimentally validated. (b) SVMSP scores of the 35 experimentally validated compounds identified from virtual screening against CaMKIIδ. Three hits, 1 (orange), 2 (red), and 3 (red) were discovered from the initial virtual screening. 2 and 3 were later abandoned for possessing moieties commonly found in frequent hitters of pan-assay interference compounds.