Ligand-based Virtual Screening (LBVS)
In the field of drug development, structure-based virtual screening is an important tool. However, obtaining three-dimensional structural information of receptors often poses challenges, such as technical bottlenecks and high costs, which limit the application of structure-based virtual screening methods. To overcome these obstacles, CD ComputaBio offers ligand-based virtual screening (LBVS) services.
Introduction to Ligand-based Virtual Screening
Ligand-based virtual screening is a method that utilizes known active compound information to discover potential drug candidates. This approach uses known active molecules as templates to identify molecules with similar structures or activities from a large compound database, providing an effective solution for screening when the three-dimensional structure of the target protein or receptor is unavailable.
Fig.1 Ligand-based virtual screening is used for the development of PfHsp90 inhibitors. (Onyango H, et al.; 2024)
Our Services
CD ComputaBio's ligand-based virtual screening services offer solutions for screening compounds in large virtual databases. This method efficiently recognizes close analogs of known active compounds. Through this service, we help users quickly screen valuable targets from a vast number of compounds, providing essential support for drug development and other fields.
Ligand-based Virtual Screening Strategies
CD ComputaBio employs strategies such as similarity-based screening, pharmacophore modeling, quantitative structure-activity relationship (QSAR) model development, and machine learning classification models to precisely search for potential active compounds within virtual compound databases.
Similarity-based Virtual Screening
Calculating similarity scores between known active compounds and compounds in the database, and selecting molecules that meet the similarity criteria from the database based on a set similarity threshold.
Pharmacophore-based Virtual Screening
By identifying and utilizing key chemical features essential for molecules' biological activity, compounds in databases can be screened to find potential candidates that match the desired pharmacophoric pattern.
QSAR-based Virtual Screening
Utilizing quantitative structure-activity relationships for modeling, quantifying the relationship between compound structure and activity, to screen potential active compounds from chemical libraries.
Fig.2 CD ComputaBio ligand-based virtual screening protocol.
Our Advantages
- Possessing a professional team with extensive experience in computational drug development.
- A diverse and rich compound library is available to meet the various experimental needs of different customers.
- Comprehensive utilization of similarity search and pharmacophore modeling methods ensures accuracy in the screening process.
- Customized screening strategies tailored to the unique requirements of each client are provided.
On the journey of drug development, CD ComputaBio's ligand-based virtual screening service safeguards your scientific exploration. With cutting-edge technology and extensive experience, we are committed to providing you with precise and efficient screening solutions. If you wish to learn more about our services or have any intention of collaboration, please feel free to contact us at any time.
Reference:
- Onyango, H.; et al. Ligand-based pharmacophore modeling, virtual screening, and molecular dynamics simulations of Pfhsp90 fingerprints in Plasmodium malaria treatment. Computational and Structural Biotechnology Reports. 2024, 1: 100018.
* For Research Use Only.
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