Computational models for the prediction of drug solubility | Računarski modeli za predviđanje rastvorljivosti lekova
2010
Erić, S., Farmaceutski fakultet, Beograd (Serbia) | Kalinić, M., Farmaceutski fakultet, Beograd (Serbia) | Popović, A., Farmaceutski fakultet, Beograd (Serbia)
Aqueous solubility of a drug is a factor which can significantly influence its oral bioavailability, and can also affect the drug distribution in the body. Consideration of aqueous solubility in early stages of drug discovery and development is vital in reducing the incidence of late-stage drug development failures. The application of computational models for solubility prediction could provide the screening of combinatorial libraries, helping single-out potentially problematic and eliminate compounds with inadequate solubility. In addition to the prediction of solubility from chemical structure, the interpretation of such models can give an insight into structure-solubility relationships and can guide the optimization of structures in order to provide better solubility whilst retaining the activity of the investigated drugs. Development of such models is a complex process that requires consideration of numerous factors which can impact the final model's performance. Different solubility modeling approaches are discussed in this article. Despite intensive research on model development, prediction of the solubility of diverse drugs remains a challenging task. The quality of available experimental data used for modeling of solubility is increasingly recognized as one of the main causes for the limited reliability of many of the proposed models. Therefore, the full potential of the developed modeling methods will only be achieved by greater availability of reliable data obtained by same experimental methodology.
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