Dataset Information
5-HT2AR bound to a novel agonist in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM)
Ontology highlight
ABSTRACT:
SUBMITTER: Ximena Barros-Álvarez
PROVIDER: EMPIAR-11435 | biostudies-other |
REPOSITORIES: biostudies-other
Publications
Bespoke library docking for 5-HT<sub>2A</sub> receptor agonists with antidepressant activity.
Nature 20220928 7932
There is considerable interest in screening ultralarge chemical libraries for ligand discovery, both empirically and computationally<sup>1-4</sup>. Efforts have focused on readily synthesizable molecules, inevitably leaving many chemotypes unexplored. Here we investigate structure-based docking of a bespoke virtual library of tetrahydropyridines-a scaffold that is poorly sampled by a general billion-molecule virtual library but is well suited to many aminergic G-protein-coupled receptors. Using ...[more]