Photo from wikipedia
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… Click to show full 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 molecules. Our results confirmed the positive contribution of the secondary binding pocket to both potency and selectivity optimizations.
Keywords:
binding;
evolution gpcrs;
fragment evolution;
secondary binding
Journal Title: Chemical communications
Year Published: 2021
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!
Journal Title: Chemical communications
Year Published: 2021
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!