Prediction of carcinogenicity for diverse chemicals based on substructure grouping and SVM modeling

@article{Tanabe2010PredictionOC,
  title={Prediction of carcinogenicity for diverse chemicals based on substructure grouping and SVM modeling},
  author={Kazutoshi Tanabe and Bono Lucic and Dragan Amic and Takio Kurita and Mikio Kaihara and Natsuo Onodera and Takahiro Suzuki},
  journal={Molecular Diversity},
  year={2010},
  volume={14},
  pages={789-802}
}
The Carcinogenicity Reliability Database (CRDB) was constructed by collecting experimental carcinogenicity data on about 1,500 chemicals from six sources, including IARC, and NTP databases, and then by ranking their reliabilities into six unified categories. A wide variety of 911 organic chemicals were selected from the database for QSAR modeling, and 1,504 kinds of different molecular descriptors were calculated, based on their 3D molecular structures as modeled by the Dragon software… CONTINUE READING

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Online SMILES Translator and Structure File Generator: http://cactus.nci.nih.gov/services/ translate

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