Prediction of toxicity of nitrobenzenes using ab initio and least squares support vector machines.

@article{Niazi2008PredictionOT,
  title={Prediction of toxicity of nitrobenzenes using ab initio and least squares support vector machines.},
  author={Ali Khan Niazi and Saeed Jameh-Bozorghi and Davood Nori-Shargh},
  journal={Journal of hazardous materials},
  year={2008},
  volume={151 2-3},
  pages={603-9}
}
A quantitative structure-property relationship (QSPR) study is suggested for the prediction of toxicity (IGC50) of nitrobenzenes. Ab initio theory was used to calculate some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, etc. Modeling of the IGC50 of nitrobenzenes as a function of molecular structures was established by means of the least squares support vector machines (LS-SVM). This model was applied for the prediction… CONTINUE READING