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.
Figure 1. Process of ligand-based virtual screening (LBVS).
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.
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.
SSIM is to perform similarity matching through various descriptors or fingerprints to determine whether the compound has similar activity or therapeutic mechanism.
|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.|
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.