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Virtual Screening

Virtual screening (VS) is to use the molecular docking software on the computer to simulate the interaction between the target target and the candidate drug before the biological activity screening, and calculate the affinity between the two to reduce the actual screening of the compound Number, while improving the discovery efficiency of lead compounds. Virtual screening can effectively reduce the number of experimentally screened compounds, reduce R&D costs, and shorten R&D cycles.

CSNpharm 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 screened in large-scale experiments, increase the possibility of ideal lead discovery, shorten the virtual screening service time, and reduce the risk of failure of subsequent lead optimization. We can tailor cost-effective service plans according to the specific needs of customers, and provide high-quality early drug research and development services for the majority of scientific research customers.

Virtual Screening Types

The virtual screening methods are mainly divided into two types: receptor-based virtual screening and ligand-based virtual screening.

Receptor-based virtual screening starts from the 3D structure of the target protein, studies the characteristic properties of the binding site of the target protein and the interaction mode between it and small molecule compounds, and evaluates the protein and protein according to the affinity scoring function related to the binding energy. The binding ability of small molecule compounds is evaluated, and finally a compound with a reasonable binding mode and a higher prediction score is selected from a large number of compound molecules for subsequent biological activity testing.

Ligand-based virtual screening generally uses small molecule compounds with known activity, and searches the compound database for chemical molecular structures that can match it based on the compound’s shape similarity or pharmacophore model. Finally, these selected compounds were experimentally screened and studied.

Screening Process

Customers only need to provide biological information related to the target, and we will screen the best active compounds for you to lay the foundation for further biological activity evaluation.

Services include:

3D pharmacophore models

Physicochemical properties prediction

Ligand-based drug screening and receptor-based drug screening

Analysis of the HTS data to select the most perspective compounds for further optimization

Why work with us?

Rich experience in molecular simulation and drug design

Multiple drug design software and powerful computing power

Efficient calculation speed and reliable results

Strict privacy data protection

Provide 12 million+ physical compounds

Compound Databases

Virtual screening libraries categoryNumber of moleculesSpecific description
CSNpharm Bioactive Compound Library4,204The Bioactive Compound Library contains 4,204 bioactive compounds for HTS and HCS, consists of inhibitors, agonists and natural products
CSNpharm FDA-approved Compound Library1,695The FDA-approved Compound Library contains 1,695 marketed drugs for HTS and HCS
Specs Screening Collection350,000The Specs in-house 350,000+ screening compound repository consists of single synthesized, well-characterized and drug-like small molecules
OTAVA Screening Collection270,000More than 270,000 compounds for high-throughput screening (HTS) including >300 target-focused library (Protein Kinases, Proteases, GPCRs, Ion Channels, Epigenetic Targets and others) as well as library of Fragments, Lead-like, Drug-like and CSNpharm compounds
Life chemical Screening Collection525,608HTS Compound Collection for biological high-throughput screening is distinguished by its scrupulous selection of original small molecules. Nearly 500,000 novel drug-like screening molecules have been synthesized in-house based on promising molecular scaffolds
Enamine Screening Collection2,878,335Offer the world’s largest collection of screening compounds for the biological screening. Our screening collection currently contains 2,878,335 low molecular weight organic compounds
Covalent Screening Library81,111 From Enamine, aiming to be the most reliable source of effective covalent adhesives
Maybridge Screening Collection53,000From Maybridge, it contains 53,000 highly diverse class of lead compounds and is an effective tool for drug screening
Vitas-M Screening Collection1,400,0001.4 million novel screening compound collections that can be used for drug screening
Allosteric GPCR Library14,400From Enamine, designed for the discovery of new allosteric ligands
InterBioScreen Screening Collection550,000New and cost-effective screening compounds from the United States, with 68,000 natural products
RNA Focused Library4,400Life Chemicals has developed its RNA screening library, which contains more than 4,400 drug-like compounds with predicted RNA binding activity, which serve as an excellent starting point for post-transcriptional gene regulation, antibacterial and antiviral drug discovery research
STING Targeted Library1,600Life Chemicals selected 1,600 drug screens including compounds that meet RO5- and do not contain reactive and toxic groups that are potential STING agonists and antagonists. The docking score value can be used for each compound in the compound structure file provided on request
Nuclear Receptor Screening library11,000Life Chemicals has developed two specialized nuclear receptor screening library for drug discovery screening projects in nuclear receptor research: nuclear receptor docking library and 2D similarity library based on nuclear receptor ligands
Anticancer Screening Compound Library6,300The Life Chemicals, contains more than 6,300 new drug-like screening compounds with potential anti-tumor activity, targeting various cancer types, such as prostate cancer and breast cancer, leukemia, lymphoma, and cancer. It is designed as a useful tool for high-throughput screening (HTS) in the development of anti-cancer drugs
CSNpharm Screening Library9,900The Life Chemicals, contains nearly 9,900 compounds with diverse structures that may penetrate CSNpharm. These compounds are carefully selected from the proprietary HTS compound collection
Fsp³-enriched Screening Compound Library51,000Life Chemicals, the Fsp 3 enriched screening compound library is designed to respond to recent discoveries that indicate the important role of the molecular complexity and chiral centers of organic compounds in their potential to become suitable drug candidates
Natural Product-like Compound library2,900Life Chemicals, divided into a natural product compound library searched by similarity and a natural product compound library searched by chemoinformatics and substructure
Covalent Inhibitor library17,800Life Chemicals, provides a universal covalent inhibitor library containing more than 17,800 small molecule screening compounds for covalent screening. These compounds are selected from specific structural parts (functional groups) in the Life Chemicals HTS compound set, sometimes called "warheads". Known to form a covalent bond to bind to the amino acid residues (for example, Cys, Ser, Lys, Tyr) of the binding site of the target protein
Cysteine Focused Covalent Inhibitor Library3,400Life Chemicals, the Cys-focused screening compound library is created on the basis of specific structural parts that can react reversibly or irreversibly with the cysteine residues of the drug target. It contains more than 3,400 potential covalent modifiers
Serine Focused Covalent Inhibitor Library1,300Life Chemicals, an effective strategy to enhance the potency and selectivity of the initial active molecule is through the formation of covalent bonds with nucleophilic residues that are specific to the target of interest and ideally do not show off-target interactions. This covalently bound chemical probe is increasingly used for target recognition and imaging in the proteome range, as well as looking for highly specific inhibitors in related enzymes and enzyme isotypes
Scaffolds and Scaffold-based Compounds141,300Life Chemicals, provide an original inventory collection of 140,000 new small molecule screening compounds based on 1,300 new Scaffolds (including more than 500 high-quality Scaffolds) for use in medicinal chemistry and drug discovery screening projects
BACE Library7,171Enamine, designed for the discovery of new BACE inhibitors
DNA Library5,530Enamine, designed to identify new active substances for proteins essential for DNA stability
RNA Library15,520Enamine, compound library capable of binding to RNA

CSNpharm's virtual screening service can significantly increase the hit rate of lead compounds and reduce the cost of later experimental screening. The 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 further information about service prices or technical details, please send an email to sales@csnpharm.com or directly contact CSNpharm's sales staff.