Combined docking and machine learning identifies key molecular determinants of ligand pharmacological activity on β2 adrenoceptor.
Mireia Jiménez‐Rosés, Bradley Angus Morgan, Maria Jimenez Sigstad, Thuy Duong Zoe Tran, Rohini Srivastava, Asuman Bunsuz, Leire Borrega Roman, Pattarin Hompluem, Sean A. Cullum, Clare R. Harwood, Eline J. Koers, David A. Sykes, Iain B. Styles, Dmitry B. Veprintsev
The paper uses docking and machine learning to identify molecular interactions that determine agonist or antagonist activity of β2 adrenoceptor ligands.
Pharmacology Research & Perspectives · Aug 26, 2022Peer-reviewedBioinformatics