Ligand-based Virtual Screening (LBVS)

Virtual Screening (VS) is a screening of active compounds based on small molecule databases. Ligand-based virtual screening (LBVS) is one of the two major types of computing techniques for virtual screening. The LBVS method attempts to prioritize candidate molecules instead of determining whether the candidate molecules are active. Usually, a simple LBVS process includes only a few steps. First, establish a molecular representation of each input molecule. Second, the similarity between candidate molecules and known active molecules will be evaluated and ranked according to their respective scores. Finally, a small number of active compounds will be identified from a library containing a large number of inactive compounds.

Process of LBVS.Figure 1. Process of ligand-based virtual screening (LBVS).

Overall solutions

Ligand-based virtual screening (LBVS) 1

  • Pharmacophore modeling

Pharmacophore modeling is to study the pharmacophore of a series of known active compounds, and summarize some groups that play a key role in the activity of the compound through conformational analysis, molecular superposition and other methods Information.

  • Quantitative structure activity relationship (QSAR)

QSAR quantitatively studies the interaction between small organic molecules and biological macromolecules by means of mathematical and statistical methods with the help of the physical and chemical properties of molecules or structural parameters. It can be used to determine the absorption, distribution, metabolism, excretion, and other physiologically related properties in the organism.

  • Structual similarity, SSIM

SSIM is to perform similarity matching through various descriptors or fingerprints to determine whether the compound has similar activity or therapeutic mechanism.

Our services

Project name Ligand-based virtual screening
Samples requirements Our ligand-based virtual screening services requires you to provide specific requirements.
Detection cycle Decide according to your needs.
Service including We provide you with raw data and analysis service.
Price Inquiry

The LBVS services provided by ComputaBio are listed as below, which including but not limited to:

Ligand-based virtual screening (LBVS) 2
  • Small Molecule Alignment
  • Descriptor Based Screening (both 2D and 3D)
  • Pharmacophore Similarity Search
  • Recursive Partitioning
  • Graph-Based Similarity Assessment

Our advantages

  • Fast screening speed, good versatility (not limited by target structure).
  • Comprehensive consideration including both water and solvation effects.
  • Super high-performance computer.
  • Compound database compliant with predefined filtering rules.

Ligand-based virtual screening (LBVS) 3

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.


  • Verification code


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