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 cost. According to reports, the positive rate of virtual screening is 5%-30%, and the number of successful use of virtual screening to assist drug design is increasing year by year, and virtual screening has become the most promising drug development tool. The bioinformatician of ComputaBio is proud to tell you that we are willing to provide you with virtual screening services!

Virtual Screening Service 1Figure 1. Virtual Screening Service.

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 is based on the 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. Activity test.

  • 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.

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Overall solutions

ComputaBio provides a complete set of virtual drug screening services to customers with virtual drug screening needs. 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:

Virtual Screening Service 3

  • 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 requirements Our virtual screening service requires you to provide specific requirements.
Detection cycle Decide according to your needs.
Service including We provide you with raw data and analysis service.
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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.

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ComputaBio can offer you but not limited to:

ComputaBio' virtual screening service can significantly increase the hit rate of lead compounds and reduce the cost of later experimental screening. 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.

* It should be noted that our service is only used for research, not for clinical use.


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