June 22, 2024
Virtual Screening

Wondering what the term virtual screening suggests? Well, a group of computational techniques known as virtual screening evaluate massive databases or collections of compounds to find possible hit candidates. Wait, want to know more about it and how the integration can lead to enrichment? If yes, then keep reading and know all about it. 

Virtual Screening and Drug Discovery

In the drug development process, computational approaches are well-established tools that can be used for a range of tasks. Lead optimization through structure-activity relationship analysis and selectivity profiling are common applications, as are lead identification and scaffold hopping. Additionally, interactions between compounds and targets that could have negative consequences can be found and looked into.

So, as mentioned above a promising approach for finding new hit compounds in drug discovery is virtual screening. For future biological investigations, it tries to enrich potentially active substances from a sizable chemical library. But the present virtual screening techniques are not accurate enough.

Screening methods can be divided into two major categories: ligand-based and structure-based. When it comes to finding successful molecules as a starting point for medicinal chemistry, virtual screening is a particularly beneficial application. The virtual screening method has rapidly increased as it starts to become a more important and substantial tool in the medicinal chemistry sector.

In many stages of the discovery process, using complementary experimental and virtual screening methodologies boosts the likelihood of success. In recent years, virtual screening has become recognized as a dependable, affordable, and time-saving method for the discovery of lead compounds. The key benefits of this approach are listed below.

Low-cost process

In the early stages of the drug discovery procedures, virtual screening is one of the most economical ways because no molecules need to be acquired externally or manufactured by a chemist.


Synthesis can take a very long time, especially when there is a vast database with millions of chemical compounds. However, the virtual screening strategy, which uses computational tools, is always a time-effective tool in drug development.

Labor effective

Synthesis and bioassays require a lot of physical and mental effort, and there is always a danger of receiving false positive results. Although virtual screening has the potential to produce false positive results, it is nevertheless a labor-saving tool in the drug development process.

Suggested by experts

Pharmaceutical corporations have rapidly adopted virtual screening techniques with the aim of obtaining as many candidate compounds as possible in the hope of increasing the likelihood of identifying hits from chemical libraries. In the topic of computer-aided virtual screening for lead discovery, using receptor-based or ligand-based methods, several effective instances have been presented in recent years.

Bottom Line

Deep learning has made significant progress in several artificial intelligence research fields over the last ten years. This technology, which developed from earlier research on artificial neural networks, has outperformed other machine learning algorithms in a variety of fields, including picture and speech recognition, and natural language processing, among others.

Recent years have seen the emergence of the first wave of deep learning applications in pharmaceutical research. These applications go beyond bioactivity predictions and show promise for solving a variety of issues in drug discovery.

So, are you looking for the best virtual screening services? If yes, then at Jubilant Biosys, virtual screening entails using a variety of strategies, including 2D, 3D, structure-based, and ligand-based approaches for initial screening, consolidation, and application of data fusion techniques to ensure and enhance hit-enrichment. You can connect with the Jubilant Biosys team for more details on virtual screening.

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