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  • Title: Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor.
    Author: de Graaf C, Rognan D.
    Journal: J Med Chem; 2008 Aug 28; 51(16):4978-85. PubMed ID: 18680279.
    Abstract:
    The recently solved high-resolution X-ray structure of the beta2 adrenergic receptor has been challenged for its ability to discriminate inverse agonists/antagonists from partial/full agonists. Whereas the X-ray structure of the ground state receptor was unsuitable to distinguish true ligands with different functional effects, modifying this structure to reflect early conformational events in receptor activation led to a receptor model able to selectively retrieve full and partial agonists by structure-based virtual screening. The use of a topological scoring function based on molecular interaction fingerprints was shown to be mandatory to properly rank docking poses and achieve acceptable enrichments for partial and full agonists only.
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