Predicting the points of interaction of small molecules in the NF-κB pathway

BMC Syst Biol. 2011 Feb 22;5:32. doi: 10.1186/1752-0509-5-32.


Background: The similarity property principle has been used extensively in drug discovery to identify small compounds that interact with specific drug targets. Here we show it can be applied to identify the interactions of small molecules within the NF-κB signalling pathway.

Results: Clusters that contain compounds with a predominant interaction within the pathway were created, which were then used to predict the interaction of compounds not included in the clustering analysis.

Conclusions: The technique successfully predicted the points of interactions of compounds that are known to interact with the NF-κB pathway. The method was also shown to be successful when compounds for which the interaction points were unknown were included in the clustering analysis.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cluster Analysis
  • Computational Biology / methods*
  • Data Mining
  • Drug Discovery / methods*
  • Humans
  • Ligands
  • Models, Biological*
  • Molecular Structure
  • NF-kappa B / metabolism*
  • Signal Transduction / physiology*
  • Systems Biology / methods*


  • Ligands
  • NF-kappa B