Figure 4 | Scientific Reports

Figure 4

From: Function-specific virtual screening for GPCR ligands using a combined scoring method

Figure 4

Proposed binding modes of a H1R hit from each of the scoring approaches compared to the X-ray structure.

Binding modes in H1R of (a) the co-crystallized 1 (magenta carbon atoms), (b) combined PLANTS-IFP-scoring hit 3 (orange carbon atoms), (c) PLANTS-scoring hit 35 (green carbon atoms) and (d) an IFP-scoring hit 22 (gold carbon atoms). (e) The interaction fingerprints of the compounds with each of the depicted residues.

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