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

@article{Tetko2001EstimationOA,
  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},
  year={2001},
  volume={41 6},
  pages={1488-93}
}
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

Citations

Publications citing this paper.
Showing 1-10 of 71 extracted citations

References

Publications referenced by this paper.
Showing 1-10 of 26 references

Calculating logPoct from Structures

  • A. Leo
  • J . Chem . Inf . Comput . Sci .
  • 2001

AQUADAC 3 : Aqueous Functional Group Activity Coefficients : Application to the Estimation of Aqueous Solubility

  • P. B. Myrdal, A. M. Manka, S. H. Yalkowsky
  • Persp . Drug Design
  • 2000

Similar Papers

Loading similar papers…