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Screening of Substrates, Inhibitors, and Other Ligands

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At Creative Enzymes, we are leaders in enzyme ligand screening. Our expertise spans the rapid and accurate evaluation of substrates, inhibitors, and other ligands for specific enzymes. Depending on your project needs, we provide high-throughput experimental screening and computational simulations, as well as customized strategies for identifying functional enzymes in pathways or discovering the biological target of small molecules.

Whether your project involves drug discovery, biocatalyst optimization, diagnostics, or industrial enzyme development, our screening services are designed to deliver actionable insights and reliable results.

Background on Screening of Enzyme Substrates, Inhibitors, and Other Ligands

Screening for substrates, inhibitors, and ligands is a fundamental process in biochemistry, pharmacology, and drug discovery. It involves systematically testing a vast number of molecules to identify those that interact with a specific biological target, most commonly an enzyme, receptor, or other protein.

Diagram illustrating enzyme–substrate interaction and inhibitor binding mechanism

Why is Screening Done

  • Drug Discovery: To find a "hit" compound—an inhibitor or antagonist—that can be developed into a drug to treat disease.
  • Understanding Function: To identify a protein's natural substrate(s), which reveals its physiological role in the body.
  • Probe Development: To find chemical tools (ligands) that can be used in research to study a target's function in cells or organisms.
  • Assessing Safety & Interactions: To predict if a new drug (ligand) might unintentionally inhibit other important proteins, leading to side effects.

Key Screening Approaches

Approach Description Best For
High-Throughput Screening (HTS) Automated testing of very large libraries (often >100,000 compounds) to find initial "hits." Inhibitor/ligand discovery for well-defined targets.
Fragment-Based Screening Screening smaller, simpler molecules ("fragments"). Hits are then built into more potent inhibitors. Discovering starting points for difficult drug targets.
Substrate Screening Using a generic detection method (e.g., mass spectrometry) to see which compounds from a library are converted by an enzyme of unknown function. Identifying natural substrates for orphan enzymes.
Virtual (In Silico) Screening Using computer models to predict how well molecules from a digital library will bind to the target's 3D structure. Prioritizing compounds for physical screening, saving time and resources.

Why Choose Creative Enzymes

Advanced Technology

State-of-the-art candidate handling and sample tracking.

Extensive Screening Platform

Over 240,000 compounds with three specialized subsets tailored to unique screening needs.

Continuously updated Libraries

Candidates are <2 years old at the time of selection.

Reliable Results

Compounds are pre-validated to exclude undesirable features.

Development-Ready

Trial sizes and building blocks available for follow-up studies.

Customizable

Fully adaptable screening packages designed around your project.

Screening Service Workflow

Workflow of Creative Enzymes' services for screening substrates, inhibitors, and ligands

# Required for guaranteed packages, optional for fully custom services.

Our Screening Services

Services Highlighted Services Features Price
Substrate Screening and Identification Key insights into the natural function of enzymes. From $2,000/100 candidates
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Inhibitor Screening and Design Useful in drug discovery, research, and industrial applications. From $2,000/100 candidates
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Target Enzyme Identification Powerful for medical research, diagnostics, and metabolomics. Get a quote
Identification and Screening of Other Ligands Ensures enzyme stability, storage optimization, and improved reaction performance. Get a quote

Case Studies and Real-World Applications

Case 1: Identification of Selective Enzyme Inhibitors by Fragment Library Screening

The rise of multidrug-resistant organisms has created urgent demand for new antibiotics targeting novel pathways. One strategy involves screening low molecular weight compounds against aspartate semialdehyde dehydrogenases (ASADHs), key enzymes in microbial biosynthesis. Despite catalyzing the same reaction and sharing conserved active sites, ASADHs from gram-negative bacteria, gram-positive bacteria, and fungi display subtle structural differences that enable selective inhibition. Fragment library screening identified amino acid analogues with species-specific activity, benzophenone analogues inhibiting gram-negative ASADH, and haloacids or substituted aromatic acids inhibiting fungal forms. These selective, high-efficiency ligands provide promising leads for the rational design of new, targeted antimicrobial agents.

Fragment library screening for aspartate semialdehyde dehydrogenases (ASADHs) inhibitorsFigure 1. Fragment library screening against Vibrio cholerae (vcASADH), Streptococcus pneumoniae (spASADH), and Candida albicans (caASADH). (A) Water-soluble fragment library (SFL); (B) organic-soluble fragment library (OFL). Each well contains a 4-compound cocktail, one from each structural class for the respective libraries. Cocktails that showed good inhibition against all 3 enzyme forms are shown in red, cocktails with inhibition against 2 enzyme forms are in orange, and those causing good inhibition against only 1 of the 3 enzymes are shown in yellow. Cocktails giving little or no inhibition are shown in white. (Gao et al., 2021)

Case 2: Structure-Based Virtual Screening and Molecular Dynamics Simulation

This study employed structure-based virtual screening and molecular dynamics (MD) simulation to identify potential COVID-19 therapeutics targeting SARS-CoV-2's guanine-N7 methyltransferase (N7-MTase), a key viral enzyme responsible for RNA capping and immune evasion. After homology modeling and MD analysis of the substrate-binding site, researchers screened a Traditional Chinese Medicine database, using computational methods (MM/GBSA, PCA) to evaluate binding interactions. Results revealed compounds with high binding affinity to the conserved Asn388 residue and G3A substrate site, suggesting strong potential to inhibit viral replication by disrupting RNA capping. This integrated computational approach demonstrates promise for rapidly identifying effective inhibitors against emerging viral targets.

Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 NSP14 methyltransferase for antiviral inhibitor discoveryFigure 2. Substrate-binding site of the N7-MTase domain of NSP14 highlighting the bound Guanosine-P3-Adenosine-5',5'-Triphosphate (G3A) (a) template (PDB ID: 5c8s) from SARS-CoV and (b) modeled structure from SARS-CoV-2, the interacting amino acid residues are shown as sticks. (Selvaraj et al., 2021)

FAQs About Our Screening Services

  • Q: How do you ensure the accuracy and reliability of your screening results?

    A: All compounds in our libraries are rigorously pre-validated to exclude undesirable features. Combined with high-throughput automation, computational modeling, and expert enzymologists, our results are both reproducible and scientifically robust.

  • Q: What makes your screening platform stand out compared to others?

    A: Our platform includes a 240,000-compound library, continuously updated (all candidates <2 years old). We also offer specialized library subsets, ensuring the screen is not only broad but also precisely targeted to your project's needs.

  • Q: Can you handle both experimental and computational approaches?

    A: Yes. Depending on your goals, we provide computational simulation, virtual screening, or laboratory-based high-throughput screening. This dual capability enables faster discovery, reduced costs, and better success rates.

  • Q: Do you provide support beyond initial screening hits?

    A: Absolutely. In addition to identifying top candidates, we provide follow-up studies such as activity validation, directed evolution, SAR analysis, and mechanism studies. Our services cover the entire journey from discovery to application.

  • Q: Can your screening services be customized for unique projects?

    A: Yes, every project is customizable. We tailor assay formats, compound libraries, and workflows according to your enzyme class, pathway of interest, or research goal. This flexibility ensures maximum relevance and efficiency.

  • Q: Are your services suitable for both academic and industrial applications?

    A: Yes. We work with universities, biotech startups, pharmaceutical companies, and industrial partners worldwide. Whether for fundamental research, drug discovery, or enzyme optimization, our services are designed to scale to your needs.

Supported by outstanding enzymology researchers, Creative Enzymes designs and performs customized screening services for diverse applications. Once your request is received, our team develops a tailored package of solutions to deliver accurate, actionable results. Contact us today to discuss your project and explore how Creative Enzymes can accelerate your research.

References:

  1. Gao G, Liu X, Pavlovsky A, Viola RE. Identification of selective enzyme inhibitors by fragment library screening. SLAS Discovery. 2010;15(9):1042-1050. doi:10.1177/1087057110381383
  2. Selvaraj C, Dinesh DC, Panwar U, Abhirami R, Boura E, Singh SK. Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (NSP14) for identifying antiviral inhibitors against COVID-19. Journal of Biomolecular Structure and Dynamics. 2021;39(13):4582-4593. doi:10.1080/07391102.2020.1778535
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