Figure 4.

ROC curves for docked ligands and decoy compounds based upon PI3Kα IC₅₀ data. The dotted line shows the expected result if there is no enrichment. a) Deprotonated and b) protonated ligands docked into PI3K crystal structures: PI3Kα (2RD0), PI3Kγ (2A5U) and PI3Kδ (2WXL). c) Docking into induced fit poses generated from the apo-PI3Kα structure 2RD0 using protonated ligands. d) Docking into induced fit poses for PI3Kα homology models derived from the ligand-bound PI3Kδ structure (2WXL) using protonated ligands.