The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling
Abstract
A method for predicting the aqueous solubility of drug compounds was developed based on topological indices and artificial neural network (ANN) modeling. The aqueous solubility values for 211 drugs and related compounds representing acidic, neutral, and basic drugs of different structural classes were collected from the literature. The data set was divided into a training set (n = 160) and a randomly chosen test set (n = 51). Structural parameters used as inputs in a 23-5-1 artificial neural network included 14 atom-type electrotopological indices and nine other topological indices. For the test set, a predictive r2 = 0.86 and s = 0.53 (log units) were achieved.
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Citations
Cites
Estimation of the increase in solubility of drugs as a function of bile salt concentration
Mithani, S. D., Bakatselou, V., TenHoor, C. N., & Dressman, J. B. (1996) · Pharmaceutical Research · doi:10.1023/a:1016062224568 · Cited by 303
Cited by
Integration of virtual and high-throughput screening
Bajorath, J. (2002) · Nature Reviews Drug Discovery · doi:10.1038/nrd941 · Cited by 930
Prediction of drug solubility from structure
Jorgensen, W. L., & Duffy, E. M. (2002) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(02)00008-x · Cited by 891
Koutsoukas, A., Monaghan, K. J., Li, X., & Huan, J. (2017) · Journal of Cheminformatics · doi:10.1186/s13321-017-0226-y · Cited by 315
Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology
Huuskonen, J. (2000) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci9901338 · Cited by 306
Self-citationKatritzky, A. R., Maran, U., Lobanov, V. S., & Karelson, M. (2000) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci9903206 · Cited by 271
Metadata
- Authors
- Huuskonen, J., Salo, M., & Taskinen, J.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-02-24
- Volume
- 38
- Issue
- 3
- Pages
- 450-456
- ISSN
- 0095-2338 (ISSN-L)
- 1520-5142
- OpenAlex
- W2007697155
- Cited by
- 164
- References
- 1
- FWCI
- 15.07
- Type
- journal article
- Language
- en
- Open access
- closed
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- Huuskonen, J., Salo, M., & Taskinen, J. (1998). Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling. Journal of Chemical Information and Computer Sciences. https://doi.org/10.1021/ci970100x
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
