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PanGPCR: predictions for multiple targets, repurposing and side effects.

Lu-Chi Liu¹, Ming-Yang Ho², Bo-Han Su¹

¹Department of Computer Science and Information Engineering, National Taiwan University, Taipei 106, Taiwan.

Bioinformatics (Oxford, England)

|September 11, 2020

Summary

PanGPCR is a new system for drug discovery that predicts G protein-coupled receptor (GPCR) targets, side effects, and repurposing potential. It aids in rapid GPCR drug development by analyzing compound interactions with GPCRs.

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Area of Science:

Pharmacology
Computational Biology
Drug Discovery

Background:

G protein-coupled receptors (GPCRs) represent the largest class of therapeutic targets, yet drug discovery targeting them remains challenging.
Developing novel therapeutics for GPCRs requires efficient methods to identify potential targets, predict drug efficacy, and anticipate adverse effects.

Purpose of the Study:

To introduce PanGPCR, a computational system designed to accelerate the discovery and development of drugs targeting GPCRs.
To enable prediction of multiple GPCR targets, their tissue expression, potential side effects, and drug repurposing opportunities for small ligands.

Main Methods:

PanGPCR employs molecular docking of user-submitted compounds against a library of 36 experimentally determined human GPCR crystal structures (46 docking sites).
It integrates data from the SIDER database to map predicted off-target interactions to potential side effects across 45 tissues and organs.
The system analyzes expressed sequence tag profiles to link predicted targets with their tissue distribution.

Main Results:

PanGPCR generates a ranked list of GPCRs based on binding affinities, identifying potential targets for a given compound.
The system predicts drug repurposing potential by assessing interactions with various GPCRs.
It provides a comprehensive overview of potential side effects linked to predicted off-target interactions and their tissue expression.

Conclusions:

PanGPCR offers a streamlined approach to predict GPCR targets, repurposing potential, and side effects from a single small ligand input.
This system facilitates rapid drug discovery and development for the vast GPCR target class.
PanGPCR is freely accessible online, supporting broader research in GPCR-targeted therapeutics.