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Bioinformatics [IFM]

mai 14 2020

Summary :

Glycine receptors (GlyR) mediate fast inhibitory neurotransmission in the brain and have been recognized as key pharmacological targets for pain. We have collected 218 unique chemical entities with documented modulatory activities at the GlyR and built a database named GRALL. This collection includes agonists, antagonists, positive and negative allosteric modulators and a number of experimentally inactive compounds. Most importantly, for a large fraction of them a structural annotation based on their putative binding site on the receptor is provided. This type of annotation, which is currently missing in other drug banks, is expected to improve the predictivity of in silico methodologies for allosteric drug discovery.

Graphical Abstract :


Reference :

Adrien H Cerdan, Marion Sisquellas, Gilberto Pereira, Diego E Barreto Gomes, Jean-Pierre Changeux, Marco Cecchini

The Glycine Receptor Allosteric Ligands Library (GRALL)

Bioinformatics, Published : 12 March 2020, DOI :  https://doi.org/10.1093/bioinformatics/btaa170

Contact chercheur :

 Marco Cecchini, équipe IFM (https://ifm.chimie.unistra.fr/), Institut de Chimie (UMR 7177).