Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor. - Centre de Calcul de l'IN2P3 - contribution majeure - ouvertures interdisciplinaires Accéder directement au contenu
Article Dans Une Revue Journal of Medicinal Chemistry Année : 2008

Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor.

Résumé

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.

Dates et versions

hal-00620778 , version 1 (08-09-2011)

Identifiants

Citer

Chris de Graaf, Didier Rognan. Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor.. Journal of Medicinal Chemistry, 2008, 51 (16), pp.4978-85. ⟨10.1021/jm800710x⟩. ⟨hal-00620778⟩

Collections

CNRS CCIN2P3
32 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More