Design and characterization of a functional library for NMR screening against novel protein targets

Kelly A. Mercier, Katherine Germer, Robert Powers

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


In the past few years, NMR has been extensively utilized as a screening tool for drug discovery using various types of compound libraries. The designs of NMR specific chemical libraries that utilize a fragment-based approach based on drug-like characteristics have been previously reported. In this article, a new type of compound library will be described that focuses on aiding in the functional annotation of novel proteins that have been identified from various ongoing genomics efforts. The NMR functional chemical library is comprised of small molecules with known biological activity such as: co-factors, inhibitors, metabolites and substrates. This functional library was developed through an extensive manual effort of mining several databases based on known ligand interactions with protein systems. In order to increase the efficiency of screening the NMR functional library, the compounds are screened as mixtures of 3-4 compounds that avoids the need to deconvolute positive hits by maintaining a unique NMR resonance and function for each compound in the mixture. The functional library has been used in the identification of general biological function of hypothetical proteins identified from the Protein Structure Initiative.

Original languageEnglish (US)
Pages (from-to)515-534
Number of pages20
JournalCombinatorial Chemistry and High Throughput Screening
Issue number7
StatePublished - 2006


  • Chemical library design
  • NMR functional library
  • NMR high-throughput screen
  • Protein structure initiative
  • Protein-ligand binding

ASJC Scopus subject areas

  • Drug Discovery
  • Computer Science Applications
  • Organic Chemistry


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