Corpus ID: 5159247

Finding Frequent Substructures in Chemical Compounds

  title={Finding Frequent Substructures in Chemical Compounds},
  author={L. Dehaspe and Hannu Toivonen and R. King},
  • L. Dehaspe, Hannu (TT) Toivonen, R. King
  • Published in KDD 1998
  • Computer Science
  • The discovery of the relationships between chemical structure and biological function is central to biological science and medicine. In this paper we apply data mining to the problem of predicting chemical carcinogenicity. This toxicology application was launched at IJCAI'97 as a research challenge for artificial intelligence. Our approach to the problem is descriptive rather than based on classification; the goal being to find common substructures and properties in chemical compounds, and in… CONTINUE READING
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