New kids on the block: novel informatics methods for natural product discovery

Nat Prod Rep. 2014 Jun;31(6):807-17. doi: 10.1039/c3np70101h. Epub 2014 Apr 22.


Covering: 2008 to 2014 Mass spectrometry is a key technology for the identification and structural elucidation of natural products. Manual interpretation of the resulting data is tedious and time-consuming, so methods for automated analysis are highly sought after. In this review, we focus on four recently developed methods for the detection and investigation of small molecules, namely MetFrag/MetFusion, ISIS, FingerID, and FT-BLAST. These methods have the potential to significantly advance the field of computational mass spectrometry for the research of natural products. For example, they may help with the dereplication of compounds at an early stage of the drug discovery process; that is, the detection of molecules that are identical or highly similar to known drugs or drug leads. Furthermore, when a potential drug lead has been determined, these tools may help to identify it and elucidate its structure.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Biological Products / analysis
  • Biological Products / chemistry*
  • Drug Discovery*
  • Humans
  • Mass Spectrometry / methods*
  • Molecular Structure
  • Small Molecule Libraries


  • Biological Products
  • Small Molecule Libraries