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Keywords:

  • basicity;
  • conformation analysis;
  • histamine H4 receptors;
  • quantum mechanics;
  • structure–activity relationships
Thumbnail image of graphical abstract

SAR beyond protein–ligand interactions: By combining structure–affinity relationships, protein–ligand modeling studies, and quantum mechanical calculations, we show that ligand conformational energies and basicity play critical roles in ligand binding to the histamine H4 receptor, a GPCR that plays a key role in inflammation.