Fig. 4
From: AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization
Results of a large-scale de novo run. a QVina2 scores per generation. The average score of all compounds per generation is shown in blue. The average scores of the top 50, 20, 10, and 1 compounds are shown in cyan, purple, green, and red, respectively. The QVina2 scores of known ligands are shown as dashed lines. b The AutoGrow4-generated compound with the best QVina2 score (30th generation). The PARP-1 catalytic domain was used for docking (PDB ID: 4R6E:A, shown in blue ribbon). Select protein residues are shown in colored sticks representation