Article

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

2021-03-19

Abstract excerpt

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 which bind them. Ligands exert their action via the interactions in the ligand binding pocket. We hypothesised that there is a common set of receptor interactions made by ligands of diverse structures that mediate the...

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Literature Corpus work: 946fc94c-62a0-5a61-af2c-3beed917d14e
DOI: 10.1101/2021.03.18.434755

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