Journal of Medicinal Chemistry · 2005 · 44 citations · 4 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryMolecular PharmacologyDrug-receptor InteractionsLigand BindingLigand-based DesignMolecular DockingPotency OptimizationProtein-ligand DockingBindersBinding Mode AnalysisBinding Mode OptimizationBinding Mode PredictionDocking ValidationDocking-based Drug DesignPartial Agonist PotencyReceptor Binding Optimization
Structurally related glucocorticoid receptor (GR) binders were docked into the GR active site to select the binding mode closest to the true docking mode. This process, termed an "agreement docking method", led to the design of tetrahydronaphthalene 9. The method was validated by the syntheses of 9 and related analogues, which are potent binders of GR. 15a is a partial agonist while 9e and 15a are micromolar antagonists in a mouse mammary tumor virus transactivation assay.
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Heike Schäcke, Arndt Schottelius, Wolf‐Dietrich Döcke et al. · Proceedings of the National Academy of Sciences · 2003 · 470 citations · Full text