Hit Identification by NMR-based Techniques

Hit Identification by NMR-based Techniques

Hit Identification by NMR-based Techniques

CD BioSciences is committed to providing our clients with professional technical services in the field of drug discovery. We have developed both ligand-based and protein-based NMR techniques to provide hit identification services to our clients and accelerate their structure-based drug discovery process.


The identification of lead compounds represents the starting point for the development of new drug candidates In the field of drug discovery. Therefore it is necessary to develop robust, simple and usable hit validation techniques. NMR is now integrated as a highly usable physics-based method at all stages of the drug discovery process throughout the pharmaceutical industry. In the early stages of the discovery pipeline, NMR is a powerful tool for hit identification and NMR-based fragment screening is a widely accepted complement to high-throughput screening (HTS).

During hit triage, NMR is the only biophysical technique that can simultaneously and unambiguously measure the components in a reaction/binding mixture. Given the versatility of the technique in detecting and exploiting a wide range of physical parameters, it has become an extremely valuable component of the biophysical platform, providing a perfect complement to other biophysical techniques such as TSA, ITC and SPR. In recent years, with the development of various technologies and NMR spectrometers, NMR has played an increasingly important role in hit identification and optimization processes.

Fig.1 Popular 1D NMR assays for detecting intermolecular interactions between small molecules and their macromolecular target. (Harner, 2017)Fig.1 Popular 1D NMR assays for detecting intermolecular interactions between small molecules and their macromolecular target. (Harner, 2017)

Our NMR Techniques

We have established a variety of NMR spectra for drug discovery-ligand-based and protein-based methods. We offer different techniques depending on the specific scientific needs of our clients.

  • Protein-based NMR methods
  • Chemical shift perturbation, SOS-NMR, NOE-matching, and paramagnetic NMR spectroscopy.
  • Ligand-based NMR methods 
  • T2-Filter, paramagnetic NMR, diffusion ordered spectroscopy (DOSY), NOE-based methods, the saturation-transfer difference (STD), SOS-NMR, water-ligand observed via gradient spectroscopy (WaterLOGSY), transferred NOE (trNOE), 19F-NMR, fluorine chemical shift anisotropy and exchange for screening (FAXS).

Our Services

We offer a variety of NMR-based techniques to help our customers quantitatively determine the compound concentration, solubility and structure under experimental conditions throughout the entire hit identification and optimization process and obtain important information on protein-ligand interactions. The services we offer include, but are not limited to:

  • Confirmation both of compound structural integrity and on-target binding or activity.
  • Detailed structural characterization of binding modes.
  • Determination of compound DMSO stock concentration.
  • Measurements of compound solubility in aqueous buffer.
  • Characterization of protein reagent.
  • Detection of enzyme inhibition.
  • Analysis of binding event between a protein and a ligand.
  • Acquisition of structural information on the protein-ligand complex.
  • Isotope labeling of target proteins for drug discovery.


  • High throughput screening of small molecules
  • Study on drug conformation
  • Molecular mechanism studies of protein-ligand interactions
  • Toxicology and safety evaluation of new drugs

With extensive experience in analytical services in biophysical techniques, CD BioSciences has established a wide range of proven NMR-based techniques to provide scientific services and technical support to clients at multiple stages of the drug discovery process. If you are interested in our services, please contact us for more details.


  1. Harner, M. J.; et al. 1D NMR methods for hit identification. Applied biophysics for drug discovery. John Wiley & Sons Ltd. 2017, 131-152.
For research use only, not intended for any clinical use.
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CD BioSciences is a biotechnology company focused on biophysical services. We are proficient in both chemistry and biophysics, and have a comprehensive biophysical platform containing a wide range of advanced technologies.

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