Fig. 5
From: Systemic evolutionary chemical space exploration for drug discovery
Alignment of ligands in the co-crystal structures and the corresponding reproduced molecules. The ligands from PDB 6RJ3 (A), 6RJ5 (B), 6RIH (C) are shown in white stick. The generated structures are shown in stick colored by light blue (A), marine (B), orange (C), respectively. The water (A) in the co-crystal structure is represented in red sphere. The unit of Vina score is kcal/mol. The unit of RMSD is Å