NMR Spectrometry for Tareget identification and Characterization



Drug Discovery Services

  • Experienced and qualified scientists functioning as project managers or study director
  • Independent quality unit assuring regulatory compliance
  • Methods validated per ICH GLP/GMP guidelines
  • Rigorous sample tracking and handling procedures to prevent mistakes
  • Controlled laboratory environment to prevent a whole new level of success

NMR Spectrometry for Tareget identification and Characterization

A diagram of the NMR method

Fig.1 A diagram of the NMR method (Gossert, A. D.; et al. 2016)

Nuclear Magnetic Resonance (NMR) Spectroscopy Technology

NMR spectroscopy is an advanced technique based on the magnetic performance of certain atomic nuclei. Since an atom in a molecule can produce a certain intramolecular magnetic field and enables to alter the resonance frequency, NMR spectroscopy can provide detailed information of the electronic structure of a molecule. In recent years, NMR method has developed quickly to become a powerful approach for scientist to elucidate molecular structure in both the solution state and the amorphous or heterogeneous solid state. The utilities of NMR include the determination of molecular structure and dynamics, analysis of structure/activity relationships reaction state, etc. Therefore, it has been widely applied in the new drug development.

Application of NMR

Nowadays, the utility of NMR for drug discovery is continually expanding including identification of novel targets, the measurement of binding affinities, fragment-based screening, etc.

  • NMR spectroscopy can provide specified message about the dynamics, reaction state, structure, and the chemical state of molecules, which helps scientists to quantitative analysis of complex mixtures and develop pharmaceutical dynamic models.
  • NMR provides many parameters, such as chemical shift, diffusion coefficient, transverse relaxation, NOE, etc., which can be used for the selection of ligand compounds.
  • Another important application is that NMR can reveal the structural information related to the ligand-protein interaction and serves as reference for designing ligand.
  • NMR is an important tool to screen chemical fragment libraries in the new drug development and remains the preferred technique for determining the tertiary structure of proteins.

Our NMR Services

Structure determination

Our medicinal chemistry teams can provide NMR spectroscopy services for structure confirmation of small molecules.

  1. With our expertise and experience, we give a precise indication of the match between the predicted and experimental spectra through the NMR spectrum of the target molecule, giving you increased confidence in the structure confirmation.
  2. We also provide analysis of the three-dimensional structure and conformational changes of molecule or biomolecule, which is crucial for both the validation of hit and design of lead compounds.
  3. In addition, our teams are committed to using NMR spectroscopy to explore new nuclear magnetic means and sample marking methods and the targets we learn are not only small molecules but also extremely complex ones. Therefore, BOC Sciences enables to provide comprehensive NMR spectroscopy services for structure determination for your drug discovery.

Biophysical characterization

Nuclear magnetic resonance spectroscopy is a powerful tool for the characterization of molecular properties. As one of biophysical properties, the conformation of drug molecules is of vital importance in drug discovery.

  1. We provide detailed information about their conformational states (folded, partially folded, and unstructured) and design molecules that have our preferred binding conformation.
  2. You are able to learn the molecular higher-order structure (HOS), such as secondary and tertiary structure, oligomerization and aggregation obtained by biophysical characterization with our NMR spectroscopy services.
  3. We help to better understand diverse biophysical properties of the drug candidate by performing roundly biophysical characterization under different solution condition, leading to significant increases in potency.

Fragment-based drug discovery

NMR technology can be used to screen fragments and further guide the optimization of fragments to produce potential drug molecules.In the NMR spectroscopy based-fragment screening, we apply both the ligand-detected and protein-detected modes in hit identification and lead optimization.
1.Study binding interactions (binding sites and binding modes) between a ligand to a target protein in mixtures.
Our experts usually conduct ligand-detected method for primary screening by utilizing saturation transfer difference, isothermal titration calorimetry, chemical shift mapping, water-ligand observed via gradient spectroscopy (water LOGSY) and 19F NMR spectroscopy to determine which parts of a ligand are involved in binding with the protein binding site.

  1. Hits validation and lead compounds optimization
    Our NMR team performs screening at relatively low protein concentration without the need for isotope labeling, which can be cost-effective and time-saving.The structural information on the mode of binding and binding constants obtained can be used to validate hits and optimize the lead compounds.
  2. Enlarge the detection limit of NMR spectroscopy
    After the primary screening using ligand-detected method, we conduct protein-detected NMR in a secondary screening. 1H-15N and 1H-13C heteronuclear single quantum relationship (HSQC) are commonly used for protein-detected NMR in fragment-based screening.
  3. Analysis of fragment binding information
    We provide the dissociation constant (Kd) of the interaction between the protein and ligand, and the information of the binding site of the ligand by directly observing the change in chemical shift of the isotopically labeled target protein. These data serve as reference for designing ligand and improving the screening efficiency.

Our Advantages of NMR Services

  1. We have equipped with state-of-the-art NMR spectrometers which enable us to operate several automation modes, improving the efficiency by handling large-scale screening of thousands of compounds per day.
  2. BOC Sciences offers our clients a full suite of screening methodologies and services including sample preparation, data acquisition and processing, data distribution and archiving.
  3. We have expertise in modeling various biomoleculars with our novel computational methods that combine experimentally obtained structural data. We also perform high-throughput drug screening based on biomolecular structure and dynamics.




  1. Gossert, A. D.; et al. NMR in drug discovery: A practical guide to identification and validation of ligands interacting with biological macromolecules. Progress in Nuclear Magnetic Resonance Spectroscopy. 2016.

※ It should be noted that our service is only used for research.

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