Chemical Feature-based Pharmacophores

Another retrospective analysis of already known H DAC inhibitors was carried out by You et al. [68]. They generated a 3D chemical-feature-based pharmacophore model and compared the ligand-based model with the structural-functional requirements for the binding of the HDAC inhibitors. Using this model, the interactions between the benzamide MS-275 and HDAC were explored. The result showed that the type and spatial location of chemical features encoded in the pharmacophore are in full agreement with the enzyme-inhibitor interaction pattern identified from molecular docking. However, also in this study no experimental validation of the modeling results was provided. 

Chemical Feature-based Pharmacophores Used by LigandScout... 

E. M. Krovat, T. Langer. Non-peptide angiotensin II receptor antagonists chemical feature based pharmacophore identification. /. Med. Chem., 46, 716-726, 2003. 

Langer, T., Krovat, E. M. Chemical feature-based pharmacophores and virtual... 

Compounds and their conformational models were imported to Catalyst and subjected to the HypoGen routine to build chemical feature-based pharmacophore models using hydrogen bond acceptor lipid (HBA), hydrogen bond donor (HBD), positive ionizable (PI), ring aromatic (RA) and hydrophobic ... 

Langer, T., Krovat, E.-M. Chemical feature-based pharmacophores and virtual hbrary screening for discovery of new leads. Curr. Opin. Drug Discov. Dev. 2003, 6, 370-376. 

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