Figure 2

Drug-Ligand assignments. Each point represents one drug and indicates the average rmsd between bound instances and assigned unbound conformers. The vertical reference line (rb avg*) indicates the average number of rotatable bonds specified by Feher et al. [15]. a) Maximal 100 generated conformers per drugs were considered for drug ligand assignment. b) Drugs are assigned to low strain energy conformers. 30% of maximal 100 generated conformers were considered. c) Maximal 10 generated conformers per drugs were considered for drug ligand assignment. d) Maximal 100 generated conformers per drugs were considered and drugs violating Lipinski's "rule of five" were excluded.