Virtual screening (VS) is also called computer screening, which uses the molecular docking software on the computer to simulate the interaction between the target and the drug candidate before biological activity screening, and then calculates the affinity between them. Virtual screening is active compound screening based on small-molecule databases. By using molecular docking between small molecule compounds and drug targets, virtual screening can quickly screen millions of molecules, which greatly reduces the number of experiments, shortens the research cycle, and reduces the cost of drug development. It is reported that the positive rate of virtual screening is 5%-30%. Virtual screening has emerged as a very promising tool for drug development.
Figure 1. Virtual Screening.
In principle, virtual screening can be divided into two categories, namely receptor-based virtual screening and ligand-based virtual screening.
CD ComputaBio has abundant database resources, high-performance computer servers, and can provide professional molecular docking and virtual screening services. The optimized virtual screening program can reduce the number of compounds to be experimentally screened on a large scale, increase the possibility of ideal lead discovery, shorten the virtual screening service time, and reduce the risk of failure of subsequent lead optimization. According to specific needs, we can tailor cost-effective service plans to provide high-quality early drug development services for our scientific research customers.
Figure 3. AI assisted virtual screening. (Liu B, et al. 2019)
CD ComputaBio can provide you with the following service but not limited to:
|Depends on the time you need to simulate and the time required for the system to reach equilibrium.
|Product delivery mode
|The simulation results provide you with the raw data and analysis results of molecular dynamics.
CD ComputaBio's 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. For more information about service prices or technical details, please feel free to contact us.
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