Nuclear Magnetic Resonance (NMR) Spectroscopy Analysis Service | Drug Discovery
Nuclear magnetic resonance (NMR) spectroscopy enables real-time structural and dynamic characterization of molecules under near-physiological conditions, without the need for crystallization. Widely adopted in medicinal chemistry and structural biology, NMR is based on the principle that spin-active nuclei undergo Zeeman splitting in an external magnetic field and absorb radiofrequency energy at characteristic frequencies, resulting in resonance transitions. The relaxation of excited nuclei produces signals that are detected as spectra, reflecting the chemical environment of the nuclei. Analysis of chemical shifts and coupling patterns allows inference of molecular composition and local conformations. In modern pharmaceutical research, NMR is extensively applied in hit identification, target validation, mechanism-of-action elucidation, and structural analysis of biologics, offering precise insights into molecular interactions and conformational dynamics that inform rational drug design.
Horst, R. et al. J Biomol NMR. 2020.
Figure 1. Overview of NMR Applications Used at Diferent Stages of the Drug Discovery Process
Leveraging high-field NMR instrumentation, MtoZ Biolabs offers a comprehensive Nuclear Magnetic Resonance (NMR) Spectroscopy Analysis Service aligned with critical stages of drug discovery (from early hit screening to lead optimization), facilitating structurally driven decision-making in innovative therapeutic development.
Services at MtoZ Biolabs
MtoZ Biolabs focuses on drug discovery applications and offers the following Nuclear Magnetic Resonance (NMR) Spectroscopy Analysis Service modules:
1. Fragment Based Drug Discovery
NMR serves as a sensitive and label-free method for detecting low-affinity fragment binding to protein targets. We employ 1D and 2D techniques (e.g., ¹H NMR, ¹³C NMR, HSQC) and ¹⁹F-NMR for efficient identification of fragment hits, providing a structural foundation for fragment evolution and lead development.
2. Biophysical Characterisation
MtoZ Biolabs offers custom chemical synthesis service for peptide, small molecule, ADC, and unnatural amino acids. NMR is applied to ensure molecular consistency, stability, and developability. Key applications include:
🔹 Higher-Order Structure (HOS) Analysis of Proteins and Antibodies
NMR is used to monitor secondary and tertiary folding, conformational uniformity, and aggregation tendencies in monoclonal antibodies, antibody fragments, and recombinant proteins—supporting quality assessment and formulation stability.
🔹 Conformational Validation of Peptide Therapeutics
For structure-sensitive peptides, NMR confirms solution-phase secondary structures and conformational integrity, facilitating rational sequence design and optimization.
🔹 Conformational Profiling of PROTACs and Molecular Glues
For heterobifunctional molecules or flexible linkers, NMR assesses conformational homogeneity and dynamic behavior, aiding structure–activity relationship (SAR) studies and optimization efforts.
🔹 Conformational Consistency Analysis of ADCs
NMR is employed to characterize domain folding and structural perturbations near conjugation sites in ADCs, supporting early-stage assessment of molecular stability and structural integrity.
3. Structural Determination
Our Nuclear Magnetic Resonance (NMR) Spectroscopy Analysis Service supports drug structure determination in drug discovery:
🔹 Structural Verification of Lead Candidates and Intermediates
Using 1D and 2D NMR (e.g., ¹H, ¹³C, COSY, HSQC, HMBC), we confirm skeletal structure, stereochemistry, and functional group assignments in small molecules, lead compounds, and probes, essential for small molecule drug discovery and hit identification.
🔹 Conformational Analysis of Peptides and Modified Residues
Through NOESY and TOCSY spectra, we assess solution conformations of short peptides and non-natural amino acid-modified sequences, supporting hit-to-lead identification and lead optimization.
🔹 Structural Characterization of Custom Probes and Molecular Glues
For molecules with target engagement dependent on 3D conformation, we provide spatial conformation assessment to support target identification and validation.
🔹 Binding Mechanism Interpretation for Structure Based Drug Discovery
For soluble protein targets, techniques such as HSQC and NOESY are used to track ligand-induced chemical shift perturbations, enabling binding site mapping and informing SBDD-based optimization.
Analysis Workflow
1. Project consultation and experimental design
2. Sample evaluation and NMR acquisition planning
3. Data collection (1D/2D/3D as required)
4. Spectral processing and structural or interaction analysis
5. Report delivery including annotated spectra and structural models (if applicable)
Service Advantages
1. High-Field NMR Platform
600–800 MHz instruments equipped with cryogenic probes offer superior sensitivity and resolution for low-concentration or aggregation-prone samples.
2. Interdisciplinary Scientific Team
Our team includes NMR spectroscopists and structural biologists with pharmaceutical R\&D experience, ensuring accurate data interpretation and translational relevance.
3. Integrated Structural Workflows
We provide a seamless continuum from fragment screening to structural validation and binding mechanism analysis, enhancing workflow efficiency and data integrity.
4. Drug Discovery-Focused Analytical Design
Each Nuclear Magnetic Resonance (NMR) Spectroscopy Analysis Service module is tailored to address key structural challenges in FBDD, target–ligand interaction analysis, conformational studies, and regulatory-grade structural reporting.
Applications
✅ Structural validation and conformational profiling of drug targets
✅ Screening and optimization of small-molecule lead compounds
✅ Epitope mapping and identification of ligand binding sites
✅ Structural characterization of biologics and antibody formats
✅ Assessment of ligand-induced conformational changes and allosteric regulation
FAQs
Q1: What challenges can NMR address in drug discovery?
A: NMR resolves molecular recognition, binding site localization, detection of weak interactions, and conformational transitions.
Q2: What types of samples are accepted?
A: Small molecules, peptides, soluble proteins, protein-ligand complexes, and nucleic acids.
Q3: Can I request partial services based on project needs?
A: Yes. We support modular engagement for fragment screening, conformational assessment, or structure determination.
Q4: What is the typical turnaround time?
A: Project timelines generally range from 3 to 6 weeks, depending on sample complexity and analytical scope.
Sample Submission Suggestions
🧪 Sample types: small molecules, peptides, proteins, or complexes
💧 Recommended concentrations: ≥1 mM (small molecules); ≥0.5 mM (proteins)
🧫 Minimum volume: ≥500 μL (more may be required for multi-dimensional spectra)
🧴 Buffer conditions: Avoid EDTA, Tris, or chelators; D₂O-based or mixed solvents are preferred
📦 Shipping: Ship with cold packs or dry ice; avoid freeze-thaw cycles
Deliverables
1. Raw Spectral Data: FID files and processed 1D/2D/3D spectra in PDF/JPEG format for archiving and review
2. Spectral Interpretation Report: Detailed annotations of chemical shifts, coupling constants, and correlation peaks; structural assignment tables for structure verification and conformational interpretation
3. Structural Output Files: For 3D analysis, coordinate files (e.g., PDB format) and molecular graphics are provided to support pharmacophore modeling or docking studies
4. Interaction Assessment (if applicable): Binding site mapping and chemical shift perturbation analysis for ligand–protein studies, facilitating mechanism exploration and SAR development
NMR spectroscopy is a powerful and versatile tool in structure-based drug discovery. MtoZ Biolabs delivers high-quality Nuclear Magnetic Resonance (NMR) Spectroscopy Analysis Service powered by advanced instrumentation and expert interpretation, supporting key decision points from early screening to structure confirmation.
Whether you are working on small-molecule discovery, target validation, or conformational analysis, we welcome you to collaborate with MtoZ Biolabs for tailored solutions that accelerate innovation.
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