GPCR Panel

GPCR Panel predicts interactions between small molecules and human G protein-coupled receptors (GPCRs) using docking and integrates tissue expression and SIDER side-effect data to prioritize targets and repurposing opportunities for drug discovery.

Key Features:

• GPCR Target Prediction: Uses docking against a curated library of 36 experimentally determined human GPCR crystal structures covering 46 distinct docking sites to generate a ranked list of potential targets by binding affinity.
• Expression Location Mapping: Maps predicted GPCR targets to tissue expression locations to indicate likely in vivo interaction sites.
• Side Effect Prediction: Integrates SIDER (Side-Effect Resource) data and maps predicted off-targets to side effects across 45 tissues and organs using expressed sequence tag profiles.
• Drug Repurposing Potential: Evaluates binding affinities and tissue expression profiles to identify opportunities for repurposing existing compounds.

Scientific Applications:

• Facilitating Drug Discovery: Predicts GPCR targets and ligand interactions to prioritize therapeutic candidates for further development.
• Minimizing Side Effects: Identifies potential off-target interactions and associated side effects to inform safer drug design.
• Enhancing Drug Repurposing Efforts: Highlights new uses for existing compounds by combining binding affinity and expression profile data.

Methodology:

Docking of compounds against a curated library of 36 experimentally determined human GPCR crystal structures (46 docking sites) to produce a ranked list by binding affinity, with cross-referencing of predicted off-targets to tissue expression data and SIDER side-effect information using expressed sequence tag profiles mapped across 45 tissues and organs.