Advantages of Virtual Screening of Databases in Medicinal Chemistry - Magzinenow

Advantages of Virtual Screening of Databases in Medicinal Chemistry

We all know that Virtual screening is a series of computational algorithms that examine big databases or collections of chemicals to find potential hit candidates. To be specific, techniques for virtual screening have grown in importance as a tool for lead discovery.
In simple terms, the discovery of novel activities can be done quickly and affordably using VS approaches, whether they are combined with HTS or used independently. Furthermore, these techniques are essential for choosing compounds for internal screening in smaller businesses without access to regular HTS resources.
You should know that this significance will only grow over time due to the VS and SVS technologies’ constantly increasing accuracy and the costs involved with unrestricted HTS campaigns. In this post, you’ll be reading about the benefits of virtual screening of databases in the pharmaceutical boxes sector!

Methods of Virtual Screening

Screening methods can be divided into two major categories: Ligand-based and Structure-based.

Ligand Based

The information included in known active ligands is used in ligand-based virtual screening techniques rather than the target protein’s structure for lead optimization and identification. When there is no 3D structure of the target protein, only ligand-based techniques are used.


The structure of the receptor serving as the molecular target of the researched active ligands is taken into account by a variety of computational approaches used in the structure-based virtual screening methodology. Molecular docking, structure-based pharmacophore prediction, and molecular dynamics simulations are a few of these methods.

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Virtual screening seeks to find molecules with novel chemical structures that bind to the desired macromolecular target. Therefore, rather than focusing on the overall number of hits, a virtual screen’s success is measured in terms of discovering intriguing new scaffolds.

Therefore, it is important to exercise caution when interpreting the accuracy of virtual screening. It is obvious that low hit rates of intriguing scaffolds are preferable to high hit rates of well-known scaffolds.

Benefits of Virtual Screening Services in Discovery

In recent years, VS has become recognized as a dependable, affordable, and time-saving method for the discovery of lead compounds.

1. Cost-effective

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

2. Time-saving

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

3. Labor efficient

Synthesis and bioassays require a lot of physical and mental effort, and there is always a danger of receiving false positive results. Even though VS has the potential to produce false positive results, it is nevertheless a labor-saving approach in the development of new drugs.

4. Perfect alternative

Compounds that haven’t been created yet can still be studied. For a large number of chemicals, doing high-throughput screening (HTS) studies is expensive, time-consuming, and labor-intensive. In order to lower the initial number of compounds before applying HTS procedures, VS is therefore always a wise choice.

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Application to drug discovery

As a starting point for medicinal chemistry, virtual screening is a very helpful application when it comes to discovering hit molecules. The virtual screening method has rapidly increased as it starts to become a more important and substantial tool in the medicinal chemistry sector.

Final Thoughts

You should know that Virtual screening services typically involve the initial screening of compounds using a variety of techniques, including 2D, 3D, structure-based, and ligand-based approaches. The hits from each screening are then analyzed, combined, and data fusion techniques are used to ensure and improve hit enrichment. So, why not collaborate with businesses and get the best services

Adil Memon

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