Application of NMR spectroscopy in medicinal chemistry and drug discovery

Brian Ross*, Thao Tran, Pratip Bhattacharya, D. Martin Watterson, Napapon Sailasuta

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


We describe the details of the magnetic resonance spectroscopy and chemical shift imaging techniques for the human brain which have been developed over the last two decades. With these non-invasive tools, it is now readily possible to repeatedly assay up to 20 common brain metabolites. From the perspective of drug discovery, each of these metabolites could fulfill a number of useful functions: disease biomarker, surrogate marker of drug delivery, surrogate marker of drug efficacy and so on. To facilitate the possible utility of clinical magnetic resonance spectroscopy in future drug discovery, the major portion of the review is devoted to a detailed description of the well-validated neurochemical profiles of many common human brain disorders, for which MRS data now exists. Beyond proton, MRS, the commonest tool provided by the manufacturers of clinical MRI equipment, lays the world of heteronuclear NMR more familiar to chemists. Here too, with relatively little effort it has been possible to define neurochemical profiles of human brain disorders using 13C MRS. The future for drug discovery scientists is discussed. Finally, recognizing that a known feature of MR is the lack of sensitivity, we describe new efforts to harness hyperpolarization, with its 50,000 signal amplification, to conventional MRS.

Original languageEnglish (US)
Pages (from-to)93-114
Number of pages22
JournalCurrent topics in medicinal chemistry
Issue number1
StatePublished - 2011


  • Biomarkers
  • Drug discovery
  • Metabolites
  • Spectroscopy

ASJC Scopus subject areas

  • Drug Discovery

Fingerprint Dive into the research topics of 'Application of NMR spectroscopy in medicinal chemistry and drug discovery'. Together they form a unique fingerprint.

Cite this