Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices

  title={Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices},
  author={Igor V. Tetko and Vsevolod Yu. Tanchuk and Tamara N. Kasheva and Alessandro E. P. Villa},
  journal={Journal of chemical information and computer sciences},
  volume={41 6},
The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r(2) = 0.91 and RMS = 0.62. The used parameters included several combinations of E-state indices with similar properties. The calculated results were similar to those published for these data by Huuskonen (2000). However, in the current study… CONTINUE READING


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