Fig. 8: Illustration of the development of selective inhibitors based on the CMD-GEN model. | Communications Biology

Fig. 8: Illustration of the development of selective inhibitors based on the CMD-GEN model.

From: A structure-based framework for selective inhibitor design and optimization

Fig. 8

a Matching pharmacophore point clouds. b Pharmacophore identification for selective features. c Binding landscape of the case molecule on the entire PARP1 (PDB ID: 7ONS) and PARP2 protein (PDB ID: 7R5972). d The chemical structure of case molecule. e, f Binding details of example ligand in the region of the selective pharmacophore.

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