Inhibitor Screening and Design

inquiry

The discovery and optimization of enzyme inhibitors play a pivotal role in therapeutic development, biotechnology, and industrial applications. At Creative Enzymes, we offer a comprehensive Inhibitor Screening and Design Service, tailored to accelerate drug discovery and advance biochemical research. Built upon decades of expertise in enzymology, our platform integrates computational modeling, high-throughput screening, and advanced structural biology to deliver accurate and reliable outcomes. With flexible approaches and customized solutions, we provide clients with unparalleled support in identifying and designing potent enzyme inhibitors.

The Role of Enzyme Inhibitor Screening and Design

Enzyme inhibitor screening and design are central to modern drug discovery and chemical biology, concentrating on molecules that selectively modulate enzymatic activity. By targeting specific enzymes, researchers can regulate key biochemical pathways implicated in diseases such as cancer, infectious infections, and metabolic disorders. This service combines principles from biochemistry, structural biology, and computational chemistry to identify, optimize, and validate compounds that bind to enzyme active sites or allosteric regions. High-throughput screening, fragment-based approaches, and structure-guided design are commonly employed to discover potent and selective enzyme inhibitors, providing the foundation for therapeutic development.

Diagram of enzyme inhibitors and their inhibition mechanisms

Key Objectives

Target Selectivity: Minimize off-target effects by designing inhibitors that discriminate between similar active sites (e.g., kinase inhibitors).
Potency and Efficacy: Optimize binding affinity (e.g., low IC₅₀ or K_i values) and functional impact.
Drug-Like Properties: Ensure compounds adhere to pharmacokinetic principles (e.g., Lipinski's Rule of Five).
Overcoming Resistance: Design adaptive strategies for mutable targets (e.g., viral proteases, oncogenic kinases).

However, inhibitor screening and design present unique challenges. Unlike routine protein assays, these processes require fine-tuned experimental design, accurate calibration, and sophisticated data interpretation. Success depends on precise knowledge of enzymology, access to high-quality reference enzymes and substrates, and the integration of computational and experimental approaches.

Methodological Approaches

Screening Strategies	Design Principles
High-Throughput Screening (HTS): Automated testing of large compound libraries (natural products, synthetic molecules). Fragment-Based Screening: Identify low-affinity fragments that bind to sub-sites of the target, later optimized into lead compounds. Virtual Screening: Computational docking of compound libraries into target structures to prioritize experimental testing.	Structure-Based Design: Leverage X-ray crystallography or cryo-EM structures to guide rational modifications (e.g., HIV protease inhibitors). Pharmacophore Modeling: Define steric and electronic features essential for target engagement. AI-Driven Design: Machine learning models predict binding affinity, toxicity, and synthetic accessibility (e.g., generative adversarial networks).

At Creative Enzymes, we address these challenges with a proven track record of excellence, providing services that combine innovation, technical expertise, and tailored project execution.

Our Service Offerings

Our Inhibitor Screening and Design Service is a comprehensive solution that spans the entire discovery pipeline, from early identification of potential inhibitors to rational design of novel molecules. Specifically, our services are divided into four categories:

Services	Features	Price
Virtual Screening of Enzyme Inhibitors	Computational approaches to identify promising inhibitor candidates with speed and precision.	Get a quote
High-Throughput Screening of Inhibitors	Large-scale screening using state-of-the-art platforms to evaluate binding affinity and enzyme activity.	Get a quote
Structure-Based Inhibitor Design	Rational design of inhibitors guided by molecular docking, crystallography, and structural data.	Get a quote
Ligand-Based Inhibitor Design	Predictive modeling based on known inhibitors, offering high success rates even with limited structural information.	Get a quote

Service Workflow

Workflow of Creative Enzymes’ inhibitor screening and design services

Contact Our Team

Why Choose Creative Enzymes

Decades of Expertise

Deep-rooted knowledge in enzymology and inhibitor assays, supported by years of experience.

Comprehensive Platform

Integration of computational modeling, biochemical assays, and advanced structural biology techniques.

Customized Solutions

Tailored approaches for each project, ensuring client-specific requirements are met.

High Accuracy and Reliability

Rigorous calibration using reference enzymes and substrates.

Multidisciplinary Applications

Services adaptable for pharmaceuticals, agriculture, food science, and industrial biotechnology.

Strong Customer Endorsements

Proven track record with positive feedback from academic and industrial collaborators worldwide.

Case Studies and Real-World Applications

Case 1: Consensus Virtual Screening for Hepatic OATP Inhibitors

In this study, statistical learning methods were integrated with structure-based modeling to discover novel inhibitors of hepatic organic anion transporting polypeptides (OATP1B1, OATP1B3, and OATP2B1), key off-targets implicated in drug–drug and drug–food interactions. A consensus virtual screening strategy combining proteochemometric, conformal prediction, and XGBoost models was followed by molecular docking and in vitro validation. Screening the REAL drug-like set yielded high hit rates (36% for OATP1B1, 32% for OATP1B3, and 66% for OATP2B1). Potent inhibitors were identified, including two nanomolar OATP2B1 inhibitors, with structural comparisons revealing insights into ligand binding and selectivity.

IC50 determination of six compounds tested across multiple concentrations Figure 1. Graphs showing full dose–response curves for the six selected inhibitors. (Tuerkova et al., 2022)

Case 2: Ligand-Based Design of Novel SmTGR Inhibitors for Schistosomiasis

Schistosomiasis, a neglected tropical disease with major health and economic impacts, faces growing challenges due to drug resistance and limited treatment options. To address this, a comprehensive computational study evaluated 39 inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase (SmTGR) using QSAR modeling, molecular docking, dynamics simulations, and pharmacokinetics predictions. The QSAR model showed strong reliability (R² = 0.798, Q²cv = 0.681), and compound 40 emerged as a promising lead. Guided by this, 12 novel derivatives (40a–40l) were designed, with two molecules displaying superior stability, binding affinity, and favorable drug-likeness, highlighting their potential as innovative anti-schistosomiasis agents.

Discovery of schistosomiasis inhibitors using ligand-based design, docking, dynamics, and pharmacokinetics predictions Figure 2. Activity plot of predicted against experimental values for SmTGR inhibition. (Ja'afaru et al., 2024)

FAQs About Our Enzyme Inhibitor Screening and Design Services

Q: What types of enzymes can you work with?

A: We work with a broad range of enzymes, including kinases, proteases, hydrolases, oxidoreductases, and more. Each project is customized to the specific enzyme target.
Q: How do you ensure the accuracy of inhibitor screening?

A: Accuracy is guaranteed through careful calibration using high-quality reference enzymes and substrates, as well as multi-step validation strategies.
Q: What is the typical turnaround time for a project?

A: Timelines vary depending on project complexity, but most screening and design projects are completed within 4–12 weeks.
Q: How do you customize inhibitor screening for different project needs?

A: Each project begins with a detailed consultation to understand the target enzyme, research goals, and technical requirements. Based on this, we design a tailored workflow—whether that involves computational modeling, high-throughput screening, or structure-based approaches—to ensure optimal outcomes.
Q: Can you handle large-scale screening projects?

A: Yes. Our high-throughput screening platform is specifically designed to manage large candidate libraries with efficiency and precision. This capability accelerates discovery timelines and delivers statistically robust data.
Q: Do you provide reports suitable for regulatory or publication purposes?

A: Yes. We deliver detailed reports that include methodologies, raw and analyzed data, interpretations, and recommendations. Reports are formatted to meet scientific publication standards and can also support regulatory submissions.
Q: Do you provide follow-up support after project completion?

A: Yes, we offer ongoing consultation to assist with data interpretation, optimization, and integration into subsequent research or development stages.
Q: Can your inhibitor design services accelerate my drug discovery pipeline?

A: Absolutely. By combining virtual screening for rapid candidate identification, high-throughput assays for validation, and rational structure- or ligand-based design, our services significantly shorten discovery timelines while improving candidate quality.
Q: Can these services be applied to non-pharmaceutical industries?

A: Absolutely. Our inhibitor services support diverse industries, including food technology, agriculture, and chemical processing.

References:

Ja'afaru SC, Uzairu A, Bayil I, et al. Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions. Njogu PM, ed. PLoS ONE. 2024;19(6):e0302390. doi:10.1371/journal.pone.0302390
Tuerkova A, Bongers BJ, Norinder U, et al. Identifying novel inhibitors for hepatic organic anion transporting polypeptides by machine learning-based virtual screening. J Chem Inf Model. 2022;62(24):6323-6335. doi:10.1021/acs.jcim.1c01460

First Name:

Last Name:

Email *

Phone Number:

Company/Institution:

Country or Region:

Quantity:

Services & Products of Interested

Project Description:

For research and industrial use only, not for personal medicinal use.

Services

Online Inquiry