Virtual receptor structure-based

The use of structure-based virtual screening toward novel nuclear hormone receptor antagonists was described by Schapira et al. [263]. As only X-ray structures of ligand binding domains of agonist-bound nuclear receptors with exception of the antagonist-bound estrogen receptor-a are available, the authors constructed an inactive ... 

Thyroid hormone receptor antagonists, IC50 20 PM (upper), 0.75 fiM (lower) from structure-based virtual screening... 

E., O Neill, A., Hine, H., Burton, M. S., Voigt, J. H., Abagyan, R A., Bayne, M. L., Monsma, F. J., Jr. (2008) Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening. J Med Chem 51, 581-588. 

Nonpeptide CCR5 Receptor Agonists by Structure-Based Virtual Screening. J. Med. Chem. 2007, 50, 1294-1303. 

Kellenberger E, Springael JY, Parmentier M et al (2007) Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening. J Med Chem 50 1294-1303... 

The multiple potential pharmacophore key calculated from a ligand can be compared to the multiple potential pharmacophore key of complementary site-points in its target binding site. This provides a novel method to measure similarity when comparing ligands to their receptors, with applications such as virtual screening and structure-based combinatorial library design. 

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