Unlock the power of NMR spectroscopy in drug discovery and development.

The drug development process is a multifaceted journey that spans multiple stages, from discovering a potential therapeutic target to achieving drug approval for clinical use. Throughout this complex pathway, Magnetic Resonance spectroscopy (NMR) plays a pivotal role, especially during hit identification, hit validation, and hit optimization. Widely regarded as the gold standard in drug discovery, NMR offers unparalleled reliability in detecting authentic molecular interactions. Unlike other techniques, NMR drastically reduces the risk of false positives, ensuring that only the most promising compounds progress to the next stage.

By leveraging high-field NMR spectroscopy, we can capture vital chemical shifts and molecular structures with exceptional precision, advancing the development of small molecules and biomolecules for therapeutic applications. With its ability to study molecular behavior under various liquid conditions, NMR is indispensable for uncovering the intricacies of protein interactions, ligand binding, and drug efficacy.

Our advanced NMR services for hit validation and drug discovery.

Hit Validation

At NMR-Bio, we harness the power of NMR to enhance your drug discovery process, particularly in hit validation. Utilizing the ISO 9001 certified high-field capabilities of the ISBG’s NMR facility, our team ensures reliable verification of hits, confirming ligand binding, detecting conformational changes in target proteins and providing atomic insights into protein-ligand interactions.

By validating even weak ligand-protein interactions, NMR-Bio helps you transform them into promising drug leads. By employing both ligand- and protein-observed NMR techniques, we optimize probes like ¹H, ¹⁵N, ¹³C, and ¹³CH₃, ensuring accurate results.

As pioneers in ¹³CH₃-labeled protein production, we tackle challenging high-molecular-weight proteins using our advanced labeling techniques to enhance sensitivity and resolution and accelerate your hit validation process for faster drug discovery progress.

Our Hit validation techniques include:

1D & 2D ¹H NMR
¹³C-HSQC & ¹⁵N-HSQC & 13CH3-SOFAST-HMQC
STD-NMR & Transferred NOESY & WaterLOGSY
T2 Relaxation Time

These NMR techniques ensure a comprehensive understanding of binding interactions and molecular dynamics, enabling you to advance your drug discovery pipeline with confidence.

Leveraging the cutting-edge high-field ISBG’s NMR facility, our scientists propose to support you through the following services.

Lead optimization: refining drug with advanced NMR Solutions

Once a promising hit compound is validated, optimizing its binding affinity, specificity, and efficacy becomes essential to advancing it into a lead compound for drug development. NMR-Bio provides detailed insights into molecular interactions, ensuring that modifications to your lead compounds result in enhanced potency and therapeutic effectiveness.

By leveraging our high-resolution NMR capabilities, we deliver critical structural and dynamic information that accelerates the optimization process, allowing you to refine your compounds for maximal efficacy.

Key services for lead optimization:

Drug titration & affinity constant determination

Our NMR titration experiments track chemical shift perturbations, enabling us to determine binding constants and assess conformational changes. This provides accurate and reliable data on the binding strength and stability of your lead compounds.

Binding site identification

We acquire optimized NMR data to identify binding sites, ensuring reliable spectra assignment and precise structural interpretation of ligand-protein interactions. Advanced assignment software, developed in collaboration with IBS, accelerates and cross-validates spectra assignment, ensuring robust binding site determination.

3D structure calculation

Understanding how a drug interacts with its target protein is crucial for designing effective therapies. Our 3D structure calculation service provides high-resolution structural data in solution, capturing physiological conformations often missed by crystallography or electron microscopy. This data is essential for performing molecular docking simulations, predicting how well a drug will fit into its binding site, and revealing the most favorable binding conformation.

Protein dynamics characterization

We investigate protein conformational changes and motions across various timescales, from subtle side-chain motions to large-scale domain movements. This insight is critical in understanding the behavior of proteins in the presence of ligands and guiding the design of more effective, specific therapeutics.

Our lead optimization techniques:

13CH3-SOFAST-HMQC & ¹⁵NH-SOFAST-HMQC
BEST-TROSY triple resonance NMR experiments for backbone and side-chain NMR spectra assignment
3D NOESY
T1, T2, T2 measurements & Heteronuclear NOE, CPMG, and CEST

These advanced NMR techniques provide atomic-level insights into how your lead compounds interact with their targets, streamlining the drug optimization process.

Quality control: ensuring high-quality proteins for drug discovery

Ensuring the structural integrity and functionality of biological drugs or protein targets is essential to the success of the drug discovery process.

At NMR-Bio, we provide comprehensive protein quality control (QC) services that assess critical factors like protein folding, aggregation, compactness, and flexibility. We help detect potential structural abnormalities that could bias your drug validation, ensuring that only the most reliable proteins are used in your drug screening and mechanistic studies.

Our QC techniques:

1D and 2D NMR for structural integrity assessment

We use 1D and 2D NMR techniques to assess the structural integrity of your protein samples, confirming correct folding and detecting any irregularities that may affect functionality.

13CH3 experiments for 13C natural abundance NMR analysis

13CH3 experiments are used to detect 13C natural abundance in protein providing critical data on its purity and stability. DOSY for diffusion and aggregation studies.

DOSY (Diffusion-Ordered Spectroscopy) is employed to study protein aggregation and diffusion properties, crucial for understanding the stability of your biopharmaceutical candidates.

HETSOFAST for compactness and flexibility evaluations

Using HETSOFAST, we evaluate the compactness and flexibility of proteins, essential for understanding their behavior in solution and ensuring their suitability for therapeutic applications.

By utilizing our advanced NMR capabilities, you ensure that your proteins are high-quality, well-characterized.

Our NMR capability: advancing drug discovery with high-field NMR spectroscopy.

At NMR-Bio, we specialize in early-stage drug discovery through the use of cutting-edge NMR spectroscopy. Our expertise is powered by access to the state-of-the-art NMR facilities at IBS, one of the most advanced centers for biomolecular research in Europe. The IBS facility has been certified ISO 9001/v2008 since July 2011, an essential label and a quality guarantee. It is equipped with six high-field Bruker spectrometers operating at 600, 700, 850, and 950 MHz, all fitted with 5.0 mm TXI Cryo-probeheads and sample changers for continuous library screening.

Additionally, two spectrometers feature 1.7 mm TCI Cryo-probeheads, reducing sample requirements without compromising data quality, ensuring precise results for high-throughput screening.

NMR instruments are integrated with NMRlib, a suite of Python-based tools designed for optimized NMR experiments. This integration ensures efficient, high-quality, and reliable data tailored to your specific research needs, empowering you to advance your drug discovery efforts with the highest standards of precision.

Why NMR-Bio is the key to unlocking your drug discovery potential?

Expertise in advanced NMR solutions

At NMR-Bio, we specialize in 13CH3-labeled protein production and advanced 13CH3-NMR experiments, offering tailored solutions for complex protein targets.

Our expertise provides unparalleled insights into molecular structures, ensuring high-resolution data from liquid-state NMR studies.

Tailored strategies for maximum efficiency

Our scientists design and customize NMR experiments with precision, optimizing both efficiency and cost-effectiveness.

Using 1D or nD, homonuclear NMR, heteronuclear NMR, and other advanced labeling techniques, we select for you the best strategy for the most rapid and reliable results! Each project is approached with a tailored methodology to meet your specific needs.

Comprehensive support across drug development

From hit validation to lead optimization and quality control, NMR-Bio provides comprehensive support through every stage of the drug development process.

We leverage high-field Bruker NMR spectrometers, equipped with cutting-edge technology, to conduct in-depth NMR studies, ensuring the highest quality in data collection and analysis. Whether analyzing protein dynamics or conducting interaction NMR experiments, we offer end-to-end NMR solutions that seamlessly integrate with your research objectives.