title: Predicting the points of interaction of small molecules in the NF-κB pathway.
abstract: 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.
authors.affiliation: Manchester Interdisciplinary Biocentre, University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
authors.forename: Yogendra
authors.initials: Y
authors.lastname: Patel
authors.forename: Catherine A
authors.initials: CA
authors.lastname: Heyward
authors.forename: Michael Rh
authors.initials: MR
authors.lastname: White
authors.forename: Douglas B
authors.initials: DB
authors.lastname: Kell
mesh_terms: D016000:Cluster Analysis; D019295:Computational Biology / Q000379:methods*; D057225:Data Mining; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D008024:Ligands; D008954:Models, Biological; D015394:Molecular Structure; D016328:NF-kappa B / Q000378:metabolism*; D015398:Signal Transduction / Q000502:physiology*; D049490:Systems Biology / Q000379:methods*
chemical_list: D008024:Ligands; D016328:NF-kappa B