Warmr: a data mining tool for chemical data

@article{King2001WarmrAD,
  title={Warmr: a data mining tool for chemical data},
  author={Ross D. King and Ashwin Srinivasan and Luc Dehaspe},
  journal={Journal of computer-aided molecular design},
  year={2001},
  volume={15 2},
  pages={
          173-81
        }
}
Data mining techniques are becoming increasingly important in chemistry as databases become too large to examine manually. Data mining methods from the field of Inductive Logic Programming (ILP) have potential advantages for structural chemical data. In this paper we present Warmr, the first ILP data mining algorithm to be applied to chemoinformatic data. We illustrate the value of Warmr by applying it to a well studied database of chemical compounds tested for carcinogenicity in rodents. Data… CONTINUE READING
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