Frequent substructure-based approaches for classifying chemical compounds

  title={Frequent substructure-based approaches for classifying chemical compounds},
  author={Mukund Deshpande and Michihiro Kuramochi and George Karypis},
  journal={IEEE Transactions on Knowledge and Data Engineering},
Computational techniques that build models to correctly assign chemical compounds to various classes of interest have many applications in pharmaceutical research and are used extensively at various phases during the drug development process. These techniques are used to solve a number of classification problems such as predicting whether or not a chemical compound has the desired biological activity, is toxic or nontoxic, and filtering out drug-like compounds from large compound libraries… CONTINUE READING
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