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Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices
Abstract
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 only E-state indices were used without need of additional indices (the molecular connectivity, shape, flexibility and indicator indices) also considered in the previous study. In addition, the present neural network contained three times less hidden neurons. Smaller neural networks and use of one homogeneous set of parameters provides a more robust model for prediction of aqueous solubility of chemical compounds. Limitations of the developed method for prediction of large compounds are discussed. The developed approach is available online at http://www.lnh.unil.ch/~itetko/logp.
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Citations
Cited by
Salmina, E., Haider, N., & Tetko, I. (2015) · Molecules · doi:10.3390/molecules21010001 · Cited by 1,041
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Handbook of Solubility Data for Pharmaceuticals
Jouyban, A. (2009) · CRC Press eBooks · doi:10.1201/9781439804889 · Cited by 718
Sushko, I., Novotarskyi, S., Körner, R., Pandey, A. K., Rupp, M., Teetz, W., Brandmaier, S., Abdelaziz, A., Prokopenko, V. V., Tanchuk, V. Y., et al. (2011) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-011-9440-2 · Cited by 686
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Chang, P. V., Prescher, J. A., Sletten, E. M., Baskin, J. M., Miller, I. A., Agard, N. J., Lo, A., & Bertozzi, C. R. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0911116107 · Cited by 655
Metadata
- Authors
- Tetko, I. V., Tanchuk, V. Y., Kasheva, T. N., & Villa, A. E. P.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-09-19
- Volume
- 41
- Issue
- 6
- Pages
- 1488-1493
- ISSN
- 0095-2338 (ISSN-L)
- 1520-5142
- OpenAlex
- W2094836090
- Cited by
- 331
- References
- 0
- FWCI
- 11.26
- Type
- journal article
- Language
- en
- Open access
- closed
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- Tetko, I. V., Tanchuk, V. Y., Kasheva, T. N., & Villa, A. E. P. (2001). Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices. Journal of Chemical Information and Computer Sciences. https://doi.org/10.1021/ci000392t
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