QSAR modeling with the electrotopological state indices: predicting the toxicity of organic chemicals.

@article{Huuskonen2003QSARMW,
  title={QSAR modeling with the electrotopological state indices: predicting the toxicity of organic chemicals.},
  author={Jarmo J. Huuskonen},
  journal={Chemosphere},
  year={2003},
  volume={50 7},
  pages={949-53}
}
A quantitative structure-activity relationship model, based on the atom-type electrotopological state (E-state) indices, for the prediction of toxicity to fathead minnow for a diverse set of 140 organic chemicals is presented. Multiple linear regression and artificial neural network techniques were employed in the modeling of experimental toxicity (-logLC(50)) values ranging from 0.85 to 6.09. For the training set of 130 organic compounds a linear regression model with r(2)=0.84 and s=0.36 was… CONTINUE READING

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