Supplementary Figure 3: Pharmacophore hypotheses. | Nature Biotechnology

Supplementary Figure 3: Pharmacophore hypotheses.

From: Deep learning enables rapid identification of potent DDR1 kinase inhibitors

Supplementary Figure 3

(a) 3-Centered pharmacophore hypothesis: Acc - hydrogen bond acceptor (r = 2Å), Hyd|Aro - hydrophobic or aromatic center (r = 2Å), Hyd - hydrophobic center (r = 2Å). (b) 4-Centered pharmacophore hypothesis: Acc - hydrogen bond acceptor (r = 2Å), Hyd|Aro - hydrophobic or aromatic center (r = 2Å), Hyd - hydrophobic center (r = 2Å), Acc|Specific - hydrogen bond acceptor or a fragment with similar spatial geometry (e.g. double or triple bond, planar cycle) (r = 1.7Å). Non-depicted distances are the same as for 3-centered pharmacophore. (c) 5-Centered pharmacophore hypothesis containing the same points that are highlighted in b above with an additional hydrophobic feature. Non-depicted distances are the same as for 3-centered and 4-centered pharmacophores. Yellow: the reported small-molecule DDR1 inhibitor (PDB code: 5BVN).

Back to article page