The Histamine Receptor Targeted Library from OTAVAchemicals comprises 1,058 compounds in total. To design this receptor-based library we used crystal structure of human histamine H1 receptor in complex with doxepin. On its basis, homology models of two other human histamine receptors (H3 and H4) have been built and used for flexible docking. All three receptor structures were validated with reference sets of active compounds obtained from ChEMBL database. During the docking, a hydrogen bond constraints between docked ligand and key receptor residues have been set. To filter molecular complexes obtained with the docking, a scoring function cutoff was used. Finally, the complexes retained after the filtering were subjected to visual analysis in order to discard ligands with improper binding mode.

 

This library comprises drug-like compounds only and provides an excellent basis for GPCR-associated research and drug discovery projects.