Determining the optimal size of small molecule mixtures for high throughput NMR screening

Kelly A. Mercier, Robert Powers

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


High-throughput screening (HTS) using NMR spectroscopy has become a common component of the drug discovery effort and is widely used throughout the pharmaceutical industry. NMR provides additional information about the nature of small molecule-protein interactions compared to traditional HTS methods. In order to achieve comparable efficiency, small molecules are often screened as mixtures in NMR-based assays. Nevertheless, an analysis of the efficiency of mixtures and a corresponding determination of the optimum mixture size (OMS) that minimizes the amount of material and instrumentation time required for an NMR screen has been lacking. A model for calculating OMS based on the application of the hypergeometric distribution function to determine the probability of a 'hit' for various mixture sizes and hit rates is presented. An alternative method for the deconvolution of large screening mixtures is also discussed. These methods have been applied in a high-throughput NMR screening assay using a small, directed library.

Original languageEnglish (US)
Pages (from-to)243-258
Number of pages16
JournalJournal of Biomolecular NMR
Issue number3
StatePublished - Mar 2005


  • High-throughput NMR
  • NMR screening
  • Optimal mixture size
  • Screening NMR mixtures

ASJC Scopus subject areas

  • Biochemistry
  • Spectroscopy


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