Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space

@article{Schuffenhauer2007ClusteringAR,
  title={Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space},
  author={Ansgar Schuffenhauer and Nathan Brown and Peter Ertl and Jeremy L. Jenkins and Paul Selzer and Jacques Hamon},
  journal={Journal of chemical information and modeling},
  year={2007},
  volume={47 2},
  pages={325-36}
}
Classification methods for data sets of molecules according to their chemical structure were evaluated for their biological relevance, including rule-based, scaffold-oriented classification methods and clustering based on molecular descriptors. Three data sets resulting from uniformly determined in vitro biological profiling experiments were classified according to their chemical structures, and the results were compared in a Pareto analysis with the number of classes and their average spread… CONTINUE READING

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