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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

Fig. 2

Accuracy of placement of Covid19 MPro1 Moonshot ligands. Derivative ligands in the Covid19 MPro1 Moonshot project which had a stated parent (manually adjusted) were placed with Fragmenstein and docked with rDock either freely (panel A) or with pharmacophore constraints (panel B). The initial dataset contained 87 fragment-derived ligands, but 8 were excluded due to lack of overlap with the parent hits and 20 were excluded in panel B due to failure to obtain a valid docking score for all replicates. Green area < 1 Å RMSD against crystal structure, pale green < 2 Å RMSD. Individual models can be investigated at https://michelanglo.sgc.ox.ac.uk/r/fragmenstein-moonshot

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Journal of Cheminformatics

ISSN: 1758-2946

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