The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology
Abstract
An accurate and generally applicable method for estimating aqueous solubilities for a diverse set of 1297 organic compounds based on multilinear regression and artificial neural network modeling was developed. Molecular connectivity, shape, and atom-type electrotopological state (E-state) indices were used as structural parameters. The data set was divided into a training set of 884 compounds and a randomly chosen test set of 413 compounds. The structural parameters in a 30-12-1 artificial neural network included 24 atom-type E-state indices and six other topological indices, and for the test set, a predictive r2 = 0.92 and s = 0.60 were achieved. With the same parameters the statistics in the multilinear regression were r2 = 0.88 and s = 0.71, respectively.
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Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(00)00129-0 · Cited by 18,139
Cited by
Lusci, A., Pollastri, G., & Baldi, P. (2013) · Journal of Chemical Information and Modeling · doi:10.1021/ci400187y · Cited by 555
Mamy, L., Patureau, D., Barriuso, E., Bedos, C., Bessac, F., Louchart, X., Martin-laurent, F., Miege, C., & Benoit, P. (2015) · Critical Reviews in Environmental Science and Technology · doi:10.1080/10643389.2014.955627 · Cited by 177
Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets
Clark, A. M., Dole, K., Coulon-Spektor, A., McNutt, A., Grass, G., Freundlich, J. S., Reynolds, R. C., & Ekins, S. (2015) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.5b00143 · Cited by 114
Universal Approach for Structural Interpretation of QSAR/QSPR Models
Polishchuk, P. G., Kuz'min, V. E., Artemenko, A. G., & Muratov, E. N. (2013) · Molecular Informatics · doi:10.1002/minf.201300029 · Cited by 76
Early ADME/T Predictions: Toy or Tool?
Tetko, I. V., & Oprea, T. I. (2008) · Chemoinformatics Approaches to Virtual Screening · doi:10.1039/9781847558879-00240 · Cited by 5
Metadata
- Authors
- Huuskonen, J.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 2000-02-19
- Volume
- 40
- Issue
- 3
- Pages
- 773-777
- ISSN
- 0095-2338 (ISSN-L)
- OpenAlex
- W2013894207
- Cited by
- 306
- References
- 1
- FWCI
- 12.60
- Type
- journal article
- Language
- en
- Open access
- closed
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