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Toward high-resolution modeling of small molecule–ion channel interactions

Ion channels are critical drug targets for a range of pathologies, such as epilepsy, pain, itch, autoimmunity, and cardiac arrhythmias. To develop effective and safe therapeutics, it is necessary to design small molecules with high potency and selectivity for specific ion channel subtypes. There has...

Ausführliche Beschreibung

Gespeichert in:
Hauptverfasser: Brandon J. Harris, Phuong T. Nguyen, Guangfeng Zhou, Heike Wulff, Frank DiMaio, Vladimir Yarov-Yarovoy
Format: Artigo
Sprache:Inglês
Veröffentlicht: Frontiers Media S.A. 2024-06-01
Schriftenreihe:Frontiers in Pharmacology
Schlagworte:
Rosetta
ligand docking
ion channel
computational modeling
ligand–protein interactions
computer-aided drug discovery
Online-Zugang:https://www.frontiersin.org/articles/10.3389/fphar.2024.1411428/full
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