Design of Drug Efficacy Guided by Free Energy Simulations of the β2‐Adrenoceptor

G‐protein‐coupled receptors (GPCRs) play important roles in physiological processes and are modulated by drugs that either activate or block signaling. Rational design of the pharmacological efficacy profiles of GPCR ligands could enable the development of more efficient drugs, but is challenging ev...

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Veröffentlicht in:	Angewandte Chemie 2023-05, Vol.135 (22), p.n/a
Hauptverfasser:	Panel, Nicolas, Vo, Duc Duy, Kahlous, Nour Aldin, Hübner, Harald, Tiedt, Stephanie, Matricon, Pierre, Pacalon, Jody, Fleetwood, Oliver, Kampen, Stefanie, Luttens, Andreas, Delemotte, Lucie, Kihlberg, Jan, Gmeiner, Peter, Carlsson, Jens
Format:	Artikel
Sprache:	eng
Schlagworte:	Adrenergic receptors Agonist Chemistry Design Drug Design Drug development Drugs Effectiveness Free energy Free Energy Perturbation G protein-coupled receptors G-Protein-Coupled Receptor Ligands Mathematical analysis Molecular Dynamics Receptors (physiology) Simulation Therapeutic targets β2 Adrenergic Receptor
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