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

• Main Authors: Mireia Jiménez‐Rosés (Author), Bradley Angus Morgan (Author), Maria Jimenez Sigstad (Author), Thuy Duong Zoe Tran (Author), Rohini Srivastava (Author), Asuman Bunsuz (Author), Leire Borrega‐Román (Author), Pattarin Hompluem (Author), Sean A. Cullum (Author), Clare R. Harwood (Author), Eline J. Koers (Author), David A. Sykes (Author), Iain B. Styles (Author), Dmitry B. Veprintsev (Author)
• Format: Book
• Published: Wiley, 2022-10-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

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...