PanGPCR

PanGPCR predicts GPCR targets, evaluates repurposing opportunities, and assesses potential side effects by docking compounds to a curated library of human GPCR crystal structures and integrating binding-affinity rankings with SIDER side-effect data and expressed sequence tag expression profiles.

Key Features:

• Docking Capabilities: Employs a library of 36 experimentally determined crystal structures encompassing 46 docking sites specific to human GPCRs to dock compounds and generate a ranked list based on binding affinities.
• Target Prediction and Repurposing: Identifies potential GPCR targets from docking results and evaluates repurposing potential of existing compounds across predicted GPCR interactions.
• Side Effect Analysis: Integrates the SIDER database and maps predicted off-target interactions to expressed sequence tag profiles across 45 tissues and organs to predict potential adverse effects.

Scientific Applications:

• Drug target identification: Streamlines identification and prioritization of GPCR targets for small molecules based on docking-derived binding affinities.
• Safety profiling: Predicts off-target GPCR interactions and associated side effects mapped across 45 tissues and organs to inform safety assessments.
• Drug repurposing: Assesses repurposing potential of existing compounds by evaluating their interaction profiles across multiple human GPCRs.

Methodology:

Docking compounds against a curated library of GPCR crystal structures, ranking results by binding affinities, and integrating SIDER side-effect data with expressed sequence tag expression profiles.