One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data.

ABSTRACT: G protein-coupled receptors are involved in many biological processes, relaying the extracellular signal inside the cell. Signaling is regulated by the interactions between receptors and their ligands, it can be stimulated by agonists, or inhibited by antagonists or inverse agonists. The development of a new drug targeting a member of this family requires to take into account the pharmacological profile of the designed ligands in order to elicit the desired response. The structure-based virtual screening of chemical libraries may prioritize a specific class of ligands by combining docking results and ligand binding information provided by crystallographic structures. The performance of the method depends on the relevance of the structural data, in particular the conformation of the targete

SUBMITTER: Chiesa L 

PROVIDER: S-EPMC9617447 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature