Data Mining Algorithms for Virtual Screening of Bioactive Compounds

  title={Data Mining Algorithms for Virtual Screening of Bioactive Compounds},
  author={M. Deshpande and M. Kuramochi and G. Karypis},
  • M. Deshpande, M. Kuramochi, G. Karypis
  • Published 2007
  • Computer Science
  • In this chapter we study the problem of classifying chemical compound datasets. We present a sub-structure-based classification algorithm that decouples the sub-structure discovery process from the classification model construction and uses frequent subgraph discovery algorithms to find all topological and geometric sub-structures present in the dataset. The advantage of this approach is that during classification model construction, all relevant sub-structures are available allowing the… CONTINUE READING
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