Fragment evolution for GPCRs: the role of secondary binding sites in optimization.
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DOI: 10.1039/d1cc04636e
Abstract: We developed a docking-based fragment evolution approach that extends orthosteric fragments towards a less conserved secondary binding pocket of GPCRs. Evaluating 13 000 extensions for the β1- and β2-adrenergic receptors we synthesized and tested 112 bitopic… read more here.
Keywords: binding; evolution gpcrs; fragment evolution; secondary binding ... See more keywords