3D Structure-based Reverse Pharmacophore Modeling

3D structure-based reverse pharmacophore modeling is an advanced computational technique utilized in drug discovery processes. This method leverages the 3D structures of receptor-ligand complexes to generate pharmacophore models, which can then be used to identify and link ligands to putative biological targets. It serves as a crucial tool in identifying potential therapeutic agents and understanding their mechanisms of action. CD ComputaBio is committed to providing high-quality research services in this field to enable rapid and accurate drug discovery for you.

Fig 1. Structure-based pharmacophore modeling. (PIERRI, M.; et al. 2022)

What is Reverse Pharmacophore Modeling?

Reverse pharmacophore modeling is a novel strategy. Unlike traditional pharmacophore modeling, which focuses on finding new molecules that match the characteristics of a particular pharmacophore, reverse pharmacophore modeling attempts to go in the opposite direction by comparing pharmacophore models or testing multiple pharmacophore models with a single drug to find macromolecules that can be targeted by the same class of compounds. This approach can help scientists identify potential targets that have not yet been recognized and facilitate multi-target drug research and the development of multi-indication therapeutic regimens.

Our Services

Pharmacophore Model Construction and Optimization

Accurate pharmacophore models are constructed based on known receptor-ligand interactions using advanced 3D structure analysis techniques.
Pharmacophore models are optimized to ensure their accuracy and reliability.

Multi-Pharmacophore Testing

Compare and test a single drug against multiple pharmacophores to find potential targets through inverse pharmacophore modeling.
Efficient algorithms accelerate the computational process and ensure fast results.

Target Prediction and Identification

Identify different macromolecules (e.g., proteins or nucleic acids) that may be targeted by the same compound.
Combine experimental data and bioinformatics methods to validate and confirm identified potential targets.

Drug Development Support

Provide scientific basis for key decisions in the drug development process.
Guide the design and optimization of new drugs based on identified targets.

Customized Solutions

Provide personalized solutions according to the specific needs of customers.
Full technical support and consulting services to ensure the smooth progress of the project.

Key Benefits

Target Identification - This technique is especially useful for identifying off-target effects and potential new therapeutic targets.
Drug Repurposing - By highlighting macromolecules that can be targeted by the same compounds, we can identify new uses for existing drugs.
Efficiency - Integrating 3D structural data accelerates the workflow, leading to quicker identification of viable drug candidates.
Accuracy - The detailed 3D structural analysis enhances the precision of target identification, reducing the risk of false positives.
Comprehensive Analysis - By leveraging both pharmacophoric models and 3D structures, we can provide a holistic understanding of drug-target interactions.

At CD ComputaBio, we are committed to leveraging cutting-edge computational technologies to accelerate drug discovery. Our comprehensive 3D Structure-based reverse pharmacophore modeling services offer unparalleled precision in target identification, enabling researchers and pharmaceutical companies to explore new horizons in drug design and development.

Explore how 3D structure-based reverse pharmacophore modeling can transform your research and development efforts. Contact us today to learn more about our services and how we can collaborate to achieve your drug discovery goals.

Reference

PIERRI, M.; et al. Introducing structure-based three-dimensional pharmacophore models for accelerating the discovery of selective BRD9 binders. Bioorganic Chemistry. 2022, 118: 105480.

For research use only. Not intended for any clinical use.

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