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Fig. 8 | Journal of Cheminformatics

Fig. 8

From: DockStream: a docking wrapper to enhance de novo molecular design

Fig. 8

Binding poses of generated compounds from selected experiments shown in Fig. 5 (see Additional file 1: Fig. S34 for all other experiments). a AutoDock Vina with RDKit and TautEnum against MK2 (PDB ID: 3KC3) b Glide with LigPrep against COX2 (PDB ID: 1CX2). “Reference” (gray) is the co-crystallized ligand and its interactions are shown as yellow dotted lines. “Generated” (green) is a selected compound from the top 10 compounds (based on total score) and its interactions are shown as turquoise dotted lines. Note: The sulfonamide moiety of the reference ligand, as provided in the crystal structure, should be rotated 180° such that the NH2 hydrogens are pointed towards Leu 352 and Ser 353 rather than His 90 and Arg 513

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