Selective Structure-Based Virtual Screening for Full and Partial Agonists of the b2 Adrenergic Receptor.

[摘要]：The recently solved high-resoln. X-ray structure of the b2 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 topol. scoring function based on mol. 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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