Computational Chemistry Services

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Target identification and validation is a critical first step in drug design in the process of developing new inhibitors. 

• Sharpen Your Focus: Identify Key Proteins in Disease:  Pinpoint the specific proteins driving disease processes, providing a clear target for intervention.
• Validate Your Target for Success: Ensure the chosen protein is a viable target for drug development, maximizing the potential for effective treatments.
• Lay the Foundation for Breakthroughs: Build a solid foundation for drug discovery by focusing on the most promising protein targets.

We identify the targets that play a role in disease and then validate them as promising targets for therapeutic intervention. Using computational analysis and our expertise in protein chemistry, we can help you to identify the right target and its validation.

Accelerate Drug Discovery with the power of virtulal screening!

• Unlock Hidden Potential: Virtually screen millions of compounds to identify promising drug candidates, saving you time and resources.
• Fast Track Development: Target the right molecules from the start, accelerating your path to successful clinical trials.
• Reduce Costs: Eliminate the need for expensive lab experiments in early stages of drug discovery.

Generate hit and Lead compound from the scratch for your protein target.

• Ignite Your Drug Discovery Journey: Identify a multitude of starting points (hits) for your drug development pipeline.
• Refine Potential into Progress: Transform promising hits into optimized lead compounds with high therapeutic potential.
• Cast a Wide Net, Catch the Best:  Increase your chances of finding the perfect drug candidate by exploring a diverse range of possibilities.

 Refine your Lead: Lead optimization

• Transform Promising Leads into Powerful Drugs:  Optimize the characteristics of your lead compounds to maximize their potential for success.
• Boost Potency and Specificity:  Increase the effectiveness of your drug candidates while minimizing unwanted side effects.
• Improve Drug-Like Properties:  Ensure your leads have the optimal characteristics for successful development and delivery.

Know the target? We design the molecule for you:

• Precision Engineering for Drugs: Design drugs with atomic-level precision by leveraging the 3D structure of your target protein.
• Optimize for Fit and Function: Create drug candidates that perfectly bind to the disease-causing protein, maximizing their effectiveness.
• Reduce Risk and Accelerate Development:  Focus on molecules with a higher chance of success, streamlining your path to effective treatments.

 Don't know the target? No issues, we design drugs for you!

• Leverage What You Know, Discover What's Next:  Design new drugs based on the characteristics of existing ligands known to bind your target.
• Explore Uncharted Territory: Identify novel drug candidates even without full knowledge of the protein structure.
• Efficiently Refine Existing Leads: Optimize known active compounds to create even more potent and specific drugs.

 Build better drugs brick by brick: Fragment-Based Drug Design

• Unleash the Power of Fragments:  Identify smaller, more manageable molecules with the potential to become powerful drugs.
• Optimize for Specificity:  Target precise areas on your drug target, leading to more specific and effective medications.
• Increase Success Rates:  Improve the odds of finding high-quality drug candidates early in the development process.

 Design the perfect match: Focused compound library design

• Target Your Hits, Not Your Hits List:  Craft a library of compounds specifically tailored to your drug target, increasing the chance of finding high-quality candidates.
• Streamline Your Screening:  Focus your efforts on a smaller, more relevant set of compounds, saving time and resources in the screening process.
• Enhance Hit Quality:  Increase the likelihood of identifying potent and specific drug candidates with a targeted library design.

 De-risk your Drug Discovery with ADMET Prediction & Analysis

• Predict Success, Early On:  Identify potential issues with absorption, distribution, metabolism, excretion, and toxicity (ADMET) before entering costly experiments.
• Optimize Your Lead Compounds:  Fine-tune your drug candidates for better drug-like properties, reducing the risk of late-stage failures.
• Focus on Promising Leads:  Prioritize compounds with favorable ADMET profiles, accelerating your path to effective treatments.