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Issue
Korean Journal of Chemical Engineering,
Vol.25, No.4, 865-873, 2008
Aqueous solubility of poorly water-soluble drugs: Prediction using similarity and quantitative structure-property relationship models
Kim J, Jung DH, Rhee H, Choi SH, Sung MJ, Choi WS
The aqueous solubility of poorly water-soluble drugs is an important property of many factors affecting their bioavailability such as the solubility and rate of dissolution in water. The quantitative structure-property relationship approach using genetic algorithm was applied to make models for predicting some poorly water-soluble drugs such as ursodeoxycholic acid, diphenyl hydrantoin and biphenyl dimethyl dicarboxylate. The experimental solubility data of 3518 chemical structures were collected from the web and used to build a model. Three data sets of 50 compounds were extracted according to their structural similarity with each drug. A fast and predictive similarity based approach was developed and validated with conventional method. This can be used to predict the aqueous solubility for drugs by using a small set of compounds, especially for poorly water-soluble compounds. Moreover, the estimation values of various sets were further compared with fine grinding experiment data.
Keywords: Insoluble Drug; Fine Grinding; Solubility; QSPR; UDCA; Phenytoin; DDB
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[Cited By]
  1. Kim D, Lee S, Kim M, Lee E, Yoo CK, Korean Chemical Engineering Research, 54(5), 621, 2016
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