Applications of Virtual Screening

Virtual screening (VS) is also referred to as computer screening. Before biological activity screening, the molecular docking software on the computer is used to simulate the interaction between the targets, and the candidate drug affinity between the two is calculated. In order to reduce the actual number of compounds to be screened, while improving the efficiency of lead compound discovery.

Virtual ScreeningFigure 1. Virtual Screening.


  • Receptor-based virtual screening

Receptor-based virtual screening starts from the three-dimensional structure of the target protein, studies the characteristic properties of the binding site of the target protein and the interaction mode between it and the small molecule compound, and compares the protein and protein according to the affinity scoring function related to the binding energy. The binding ability of 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 activity testing.

  • Ligand-based virtual screening

Ligand-based virtual screening generally uses small molecular compounds with known activities to search for chemical molecular structures that can match it in the compound database based on the compound's shape similarity or pharmacophore model. Selected compounds will be experimentally screened after virtual screening.

Virtual Screening Technology Database

 Applications of Virtual Screening

  • Synthetic compound library
  • Natural compound library
  • Combinatorial compound library
  • Drug molecular library
  • Drug-like compound library

Advantages of Virtual Screening Technology

  • Virtual screening is performed on the computer.
  • Virtual screening does not require compounds, only structures.
  • Virtual screening does not consume samples and can reduce experiment costs.
  • Virtual screening shortens the cycle of new drug development and reduces direct research and development costs.


Virtual Screening Applications for research

  • It has been reported that a virtual screening drug development portal was used to obtain a new type of dengue virus protease inhibitor.
  • Virtual screening can be applied to the development of food preservatives.
  • Virtual screening is a very useful application for identifying hit molecules as a beginning for medicinal chemistry. As the virtual screening approach becomes a more vital and substantial technique within the medicinal chemistry industry, the use of this approach has increased exponentially.

Related Services:

CD ComputaBio' virtual screening service can significantly reduce the cost of later experiments. Our virtual screening service provides accurate approximations of the behavior of real molecules and have proven to be very useful for understanding the different stages of drug development. If you are interested in our services, please contact us for more detailed information.


  1. Viswanathan U.; et al. Identification of a Novel Inhibitor of Dengue Virus Protease through Use of a Virtual Screening Drug Discovery Web Portal. Journal of Chemical Information & Modeling, 2014, 54(10):2816.
* For Research Use Only.