G Protein-coupled Receptor Modeling Service

G protein-coupled receptors (GPCRs), a class of membrane proteins that play critical roles in many physiological processes, are a prime target for drug discovery. The intricate nature of GPCRs requires sophisticated modeling techniques to unravel their structural and functional complexity, thereby facilitating innovation in drug design and development. At CD ComputaBio, we are committed to advancing the frontiers of GPCR modeling, offering a suite of tailored services to accelerate the drug discovery and development process.

Methods for GPCR Modeling

Protein-Ligand Docking

A combination of rigid and flexible docking methods is utilized to generate accurate models of the protein-ligand complex. The interactions between the GPCRs and ligands or the drug molecules are essential for understanding their function.

Pathway Analysis

To comprehensively understand GPCRs' role in various diseases, we analyze their signal transduction pathways using advanced bioinformatics tools. A combination of rigid and flexible docking methods generates accurate models of the protein-ligand complex. Advanced bioinformatics tools and databases are used to analyze the complex signal transduction pathways of GPCRs.

Rigorous Molecular Dynamics Simulations

The foundation of our GPCR modeling services rests on the application of molecular dynamics simulations, utilizing force field parameters, ensemble sampling techniques, and trajectory analysis to unravel the dynamic behavior.

Our Services

Homology Modeling for GPCR

Figure 1. Homology Modeling for GPCR.

Genomic Data Modeling: At CD ComputaBio, our GPCR modeling service begins with the construction of high-fidelity homology models using a rich library of genomic data and structures.

3D Structure Derivation: Using state-of-the-art computational algorithms and molecular modeling software, we meticulously derive precise 3D representations of GPCRs to gain insight into ligand binding, activation mechanisms, and conformational dynamics.

Structure-Based Virtual Screening (SBVS)

Figure 1. Structure-Based Virtual Screening.

SBVS Service: Our in silico-based virtual screening focuses on predicting the 3D structure of unknown GPCR proteins based on known GPCR protein structural information.

In Silico-Based Service: We utilize a wide range of in silico screening tools and molecular docking algorithms to perform systematic virtual screening of compound libraries against GPCR models to facilitate drug discovery.

Pharmacophore Modeling and Site-directed Mutagenesis Analysis

Figure 1. Pharmacophore Modeling and Site-directed Mutagenesis Analysis.

Pharmacological Modeling: we utilize pharmacological principles to provide a service for GPCR-drug interactions. Such modeling can help clients better understand the mechanism of action of GPCR.

Site-directed Mutation Analysis: We study the role of GPCR proteins in GPCR function and drug response by altering the amino acids at a specific position in the GPCR protein.

Delivery of Results

  • The detailed 3D structure and conformation of the GPCR of interest.
  • Comprehensive analysis and reports of the protein-ligand interaction.
  • Detailed information about the various signal transduction pathways involving the GPCR of interest.
  • Suggestions for improved experimental design and drug design strategy based on the GPCR modeling studies.
  • A dedicated support team to assist with understanding and implementing the results.

Workflow of Our Services

Figure 4. Delivery of Results.

At CD ComputaBio, we tailor our services to your unique requirements, offering comprehensive solutions to enhance your drug discovery capabilities and provide insights into disease mechanisms. We pride ourselves on driving innovation and delivering excellence through state-of-the-art GPCR modeling services, contact us to decode GPCR structures and their functions effectively.


  1. Ibrahim P. G-protein coupled receptor activation studied by metadynamics simulations. 2020.
* For Research Use Only.