Fig. 6: The cellular inhibition activity and the docking pose of the generated compound IIP0943.
From: Accelerating discovery of bioactive ligands with pharmacophore-informed generative models
a The concentration-activity curves of IIP0943 and Onvansertib in the CellTiter-Glo assays on HCT116 cell lines. Data are presented as mean ± standard deviation (n = 3 replicates). b Global view of PLK1 (PDB ID: 2YAC) with the stick model of IIP0943 (in orange) docked into the active site of PLK1. c Close-up view of the suggested binding pose of IIP0943 and the interactions between IIP0943 and the PLK1 kinase domain (key residues are shown as pale cyan sticks). d Superimposition of IIP0943 (in orange) and the co-crystallized Onvansertib (in gray) in the active site of PLK1. Hydrogen bonds in the back cleft are shown with dashed red lines.
