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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization

Fig. 5

Example ligand poses and structures. Select protein residues are shown in colored sticks representation (top row). Common substructures are highlighted in blue, yellow, and pink (bottom row). a The crystallographic olaparib pose (PDB: 5DS3), aligned and superimposed on the 4R6E:A structure for comparison’s sake (blue ribbon). b CEP-9722 docked into the 4R6E:A structure. c Compound 5, derived from olaparib and CEP-9722 fragments, docked into the 4R6E:A structure

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