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Prediction of Drug Solubility by the General Solubility Equation (GSE)
Abstract
The revised general solubility equation (GSE) proposed by Jain and Yalkowsky is used to estimate the aqueous solubility of a set of organic nonelectrolytes studied by Jorgensen and Duffy. The only inputs used in the GSE are the Celsius melting point (MP) and the octanol water partition coefficient (K(ow)). These are generally known, easily measured, or easily calculated. The GSE does not utilize any fitted parameters. The average absolute error for the 150 compounds is 0.43 compared to 0.56 with Jorgensen and Duffy's computational method, which utilitizes five fitted parameters. Thus, the revised GSE is simpler and provides a more accurate estimation of aqueous solubility of the same set of organic compounds. It is also more accurate than the original version of the GSE.
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Cited by
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Tetko, I. V., & Oprea, T. I. (2008) · Chemoinformatics Approaches to Virtual Screening · doi:10.1039/9781847558879-00240 · Cited by 5
Metadata
- Authors
- Ran, Y., & Yalkowsky, S. H.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-01-12
- Volume
- 41
- Issue
- 2
- Pages
- 354-357
- ISSN
- 0095-2338 (ISSN-L)
- OpenAlex
- W2033511432
- Cited by
- 218
- References
- 0
- FWCI
- 10.82
- Type
- journal article
- Language
- en
- Open access
- closed
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- Ran, Y., & Yalkowsky, S. H. (2001). Prediction of Drug Solubility by the General Solubility Equation (GSE). Journal of Chemical Information and Computer Sciences. https://doi.org/10.1021/ci000338c
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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.
