Figure 1
Docking simulation of Gin, C14, and C10 and assessment of their drug-likeness. (a) Docking of Gin and its most energetic pose with a score of −90.2. (b, c) Docking of C14 and C10 with scores of −72.4 and −71.7, respectively. In all dockings, the ligand is yellow with a light surface and a stick representation; residues at a distance of < 6 Å are in magenta (stick shape). (d) Evaluation of "Lipinski's rule of five" for the three ligands and their docking scores57,58.
