GRALL

GRALL catalogs chemical entities that modulate glycine receptor (GlyR) function and provides annotated molecular and biophysical data to support allosteric pharmacology and computational drug discovery.

Key Features:

• Comprehensive Database: Contains 218 unique chemical compounds with documented activities on homomeric GlyR-α1 and GlyR-α3 subtypes, including agonists, antagonists, positive allosteric modulators (PAMs), negative allosteric modulators (NAMs), and experimentally inactive compounds.
• Structural Annotation: Provides structural annotations indicating putative ligand-binding sites on GlyRs.
• Cooperativity Factors: Includes cooperativity factors derived from radioligand displacement experiments to inform analyses of allosteric modulation.
• Comprehensive Molecular Data: For each entry reports chemical structure, ligand-binding site, modulation direction, potency, 3D molecular structure, and quantum-mechanical charges.
• In-house Computational Pipeline: An in-house pipeline produced and aggregated the molecular and biophysical data associated with each compound.

Scientific Applications:

• Pharmacological Strategy Development: Supports development of pharmacological strategies by enabling study of GlyR allosteric modulation.
• Conformation-based Pharmacology: Facilitates conformation-based pharmacological approaches through detailed structural annotations and 3D molecular data.
• Drug Design: Aids design of new therapeutic agents targeting GlyRs.
• Computational Drug Discovery: Improves predictivity of in silico methodologies for allosteric drug discovery.
• Neuropharmacology and Pain Research: Advances research in neuropharmacology and pain management by aggregating annotated GlyR modulators.

Methodology:

An in-house computational pipeline generated 3D molecular structures and quantum-mechanical charges and compiled chemical and binding-site annotations.