1. Introduction2. Ligand-based and receptor-based pharmacophore modeling and QSAR analysis3. The general 1-AR pharmacophore3.1. Ligand-based pharmacophore and virtual screening 3.1.1. Prazosin analogues (2,4-diamino-6,7-dimethoxyquinazoline derivatives)3.1.2. 1,4-benzodioxan (WB-4101) related compounds3.1.3. Arylpiperazine derivatives4. Modeling the 1-AR subtype selectivities of different antagonist classes4.1.1. Supermolecule based subtype pharmacophore and QSAR models4.1.2. Ligand based subtype pharmacophores4.1.3. Receptor-based subtype pharmacophore and ligand-target/antitarget interaction-based QSAR5. Antitarget modeling of biogenic amine-binding GPCRs 6. Inverse agonism: an alternative way to interpret the 1a/1b-selectivity issue6.1 In vitro functional screening of 1a and 1b ligands.6.2 Ligand- and receptor-based structural interpretation of inverse agonism67. Concluding remarks 67.1. From molecules to pharmacophores to descriptors to models 78. Perspectives8.1. Multiscale computational modeling of GPCRs8.2. Molecular systems biology and pharmacology: “network drugs”
Computational modeling of selective pharmacophores at the alpha1-adrenergic receptors / Fanelli, Francesca; DE BENEDETTI, Pier Giuseppe. - ELETTRONICO. - 38(2008), pp. 155-193.
Data di pubblicazione: | 2008 |
Titolo: | Computational modeling of selective pharmacophores at the alpha1-adrenergic receptors |
Autore/i: | Fanelli, Francesca; DE BENEDETTI, Pier Giuseppe |
Autore/i UNIMORE: | |
Titolo del libro: | Antitargets: prediction and prevention of drug side effects |
ISBN: | 9783527318216 9783527621460 |
Editore: | WILEY-VCH |
Nazione editore: | GERMANIA |
Citazione: | Computational modeling of selective pharmacophores at the alpha1-adrenergic receptors / Fanelli, Francesca; DE BENEDETTI, Pier Giuseppe. - ELETTRONICO. - 38(2008), pp. 155-193. |
Tipologia | Capitolo/Saggio |
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