Combined docking and machine learning identify key molecular determinants of ligand pharmacological activity on β2 adrenoceptor

Combined docking and machine learning identify key molecular determinants of ligand pharmacological activity on β2 adrenoceptor

Abstract G protein‐coupled receptors (GPCRs) are valuable therapeutic targets for many diseases. A central question of GPCR drug discovery is to understand what determines the agonism or antagonism of ligands that bind them. Ligands exert their action via the interactions in the ligand binding pocke...

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Bibliographic Details
Main Authors: Mireia Jiménez‐Rosés, Bradley Angus Morgan, Maria Jimenez Sigstad, Thuy Duong Zoe Tran, Rohini Srivastava, Asuman Bunsuz, Leire Borrega‐Román, Pattarin Hompluem, Sean A. Cullum, Clare R. Harwood, Eline J. Koers, David A. Sykes, Iain B. Styles, Dmitry B. Veprintsev
Format: Article
Language:English
Published: Wiley 2022-10-01
Series:Pharmacology Research & Perspectives
Subjects:
adrenoceptor
docking
drug discovery
GPCRs
machine learning
structure‐activity relationship
Online Access:https://doi.org/10.1002/prp2.994

Internet

https://doi.org/10.1002/prp2.994

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