• Mathematics, Medicine, Computer Science
  • Published in
    Journal of Chemical…
    2003
  • DOI:10.1021/ci034032s

Predictive Toxicology: Benchmarking Molecular Descriptors and Statistical Methods

@article{Feng2003PredictiveTB,
  title={Predictive Toxicology: Benchmarking Molecular Descriptors and Statistical Methods},
  author={Jun Feng and Laura Lurati and Haojun Ouyang and Tracy Robinson and Yuanyuan Wang and Shenglan Yuan and S. Stanley Young},
  journal={Journal of chemical information and computer sciences},
  year={2003},
  volume={43 5},
  pages={
          1463-70
        }
}
The development of drugs depends on finding compounds that have beneficial effects with a minimum of toxic effects. The measurement of toxic effects is typically time-consuming and expensive, so there is a need to be able to predict toxic effects from the compound structure. Predicting toxic effects is expected to be challenging because there are usually multiple toxic mechanisms involved. In this paper, combinations of different chemical descriptors and popular statistical methods were applied… CONTINUE READING

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