Virtual Screening Service

Virtual Screening (VS) is a screening of active compounds based on small molecule databases. Using the molecular docking operation between small molecule compounds and drug targets, virtual screening can quickly select active compounds with druggability from tens to millions of molecules, greatly reducing the number of experimental screening compounds, shortening the research period, and reducing the cost of drug development. The positive rate of VS has been reported to be 5%-30%, and the number of successful use of VS to assist drug design is increasing annually, making VS the most promising drug development tool. CD ComputaBio is proud to provide the most efficient and accurate virtual screening services to our clients.

Process of our virtual screening services

Virtual screening methods are mainly divided into two types: structure-based virtual screening (SBVS) and ligand-based virtual screening (LBVS).

  • SBVS receptor-based virtual screening

Receptor-based virtual screening is virtual screening based on molecular docking. It uses an experimentally determined or homologously modeled three-dimensional structure of receptor biological macromolecules. Through molecular docking, the binding conformation of small molecules and receptors is determined. According to the affinity scoring function related to the binding energy, the binding ability of proteins and small molecule compounds is evaluated, and finally, a compound with a reasonable binding mode and a higher prediction score is selected from a large number of compound molecules for subsequent biological use.

  • LBVS ligand-based virtual screening

Ligand-based virtual screening is virtual screening based on pharmacophore models. It is based on the analysis of the structure, physicochemical properties and activity relationships of existing drugs to establish a quantitative structure-activity relationship or pharmacophore model to predict the activity of screening new compounds.

Process of virtual screening service.

Overall solutions

CD ComputaBio provides a complete set of virtual drug screening services. Customers only need to provide biological information related to the target. We will screen the best active compounds for you and lay the foundation for further biological activity evaluation. Our services include:

  • Target research
  • Model building
  • Preparation of small molecule compound library
  • Molecular docking screening/pharmacophore modeling and screening
  • Manual selection
  • Repertoire of ideal physical compounds

Our services

Project name Virtual Screening Service
Samples requirement Our virtual screening service requires you to provide specific requirements.
Timeline Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
Price Inquiry

Our advantages

  • High-performance computer server.
  • Abundant database resources, including 4 million + purchaseable compounds.
  • Professional molecular simulation and drug design team.
  • High standard data privacy management.
  • Competitive price advantage.

CD ComputaBio can offer virtual screening services, but are not limited to:

CD ComputaBio' virtual screening service can significantly reduce the cost and labor of the subsequent experiments. Virtual screening technology service is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

Virtual Screening Service FAQs

    • Q: What are the specific virtual screening services?
      • A:

        High-throughput high-precision molecular docking (Docking)
        Shape-based similarity calculation (Shape-based Similarity)
        Ligand or receptor-based pharmacophore construction and screening (Pharmacophore)
        Reverse Target Fishing
    • Q: What are the contents of the deliveries?
      • A:

        List of docking scores for the selected molecules (in ascending order)
        Small molecule pose files of the top 1% best docking results (no more than 10,000)
        3D model of the top 1000 best docking results
        Interaction analysis of the top 10 best docking results
        Pymol mapping of the 3 models specified by the customer
    • Q: How to place an order?
      • A: We offer the following deliverables:

        You can provide the structural model of the target protein (pdb file) or the amino acid sequence of the protein (no structure reported, modeling required), informing the binding pocket coordinate information or residue information. We will contact you promptly after receiving the email with a quotation, and the screening can be done after signing the contract.

    • Q: What does the client need to provide?
      • A: We screen small molecule compounds by providing only biological information about the target. We offer a full suite of virtual drug screening services to a wide range of clients with virtual drug screening needs, including:

        Model building
        Small molecule compound library preparation
        Molecular docking screening
    • Q: What are the advantages of your services?
      • A:

        We use a variety of leading international academic or industry leading drug design software in concert.
        We can use or combine receptor-based, ligand-based, and data-based tools.
        We can additionally provide ADMET druggability and molecular structure diversity filtering.
        Multiple databases are already available for pharmacophore screening and molecular docking.
        Users can specify specific databases to be used and we can prepare them on their behalf.
        We have an industry-exclusive library of natural product entities that integrates multiple international natural product suppliers.
        Service price: We will tailor our services to meet the specific needs of our customers and provide cost-effective solutions.
    • Q: Can I place an order if I live outside of the United States?
      • A: A: Absolutely. We welcome customers from all over the world. Our virtual screening only requires you to provide the appropriate protein pdb and compound structure, and you can email these files to us. If you have any questions or encounter any problems, please contact our technical support team.

    • Q: What if the screening results are not as expected?
      • A: Scientific computing services are an exploratory process and are subject to uncertainty. The service provider is responsible for the data obtained from theoretical calculations, but does not guarantee that the theoretical data will be exactly the same as the expected results. If necessary, the model can be adjusted appropriately, and if the adjustment process increases the calculation or large-scale recalculation, the calculation cost will be increased, and the price will be negotiated separately.

* For Research Use Only.
Inquiry