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Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Mol. Pharmaceutics 2008, 5, 266-279.

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Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Mol. Pharmaceutics 2008, 5, 266-279.

QDB archive DOI: 10.15152/QDB.148   DOWNLOAD

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Property logS0: Intrinsic aqueous solubility as logS0 [mol/L]

Eq8: Model for drugs or drug precursors

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 34 0.831 0.635
External validation set external validation 26 0.768 0.708

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dc.date.accessioned 2015-04-01T07:04:04Z
dc.date.available 2015-04-01T07:04:04Z
dc.date.issued 2015-04-01 *
dc.identifier.uri http://hdl.handle.net/10967/148
dc.identifier.uri http://dx.doi.org/10.15152/QDB.148
dc.description.abstract We report methods to predict the intrinsic aqueous solubility of crystalline organic molecules from two different thermodynamic cycles. We find that direct computation of solubility, via ab initio calculation of thermodynamic quantities at an affordable level of theory, cannot deliver the required accuracy. Therefore, we have turned to,a mixture of direct computation and informatics, using the calculated thermodynamic properties, along with a few other key descriptors, in regression models. The prediction of log intrinsic solubility (referred to mol/L) by a three-variable linear regression equation gave r(2) = 0.77 and RMSE = 0.71 for an external test set comprising drug molecules. The model includes a calculated crystal lattice energy which provides a computational method to account for the interactions in the solid state. We suggest that it is not necessary to know. the polymorphic form prior to prediction. Furthermore, the method developed here may be applicable to other solid-state systems such as salts or cocrystals.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Mol. Pharmaceutics 2008, 5, 266-279.
qdb.property.endpoint 1. Physical Chemical Properties 1.3. Water solubility en_US
qdb.descriptor.application ClogP en_US
qdb.descriptor.application MOE en_US
qdb.descriptor.application DMAREL 3.11 en_US
qdb.prediction.application R en_US
bibtex.entry article en_US
bibtex.entry.author Palmer, D. S.
bibtex.entry.author Llinas, A.
bibtex.entry.author Morao, I.
bibtex.entry.author Day, G. M.
bibtex.entry.author Goodman, J. M.
bibtex.entry.author Glen, R. C.
bibtex.entry.author Mitchell, J. B. O.
bibtex.entry.doi 10.1021/mp7000878 en_US
bibtex.entry.journal Mol. Pharmaceutics en_US
bibtex.entry.month Apr
bibtex.entry.number 2 en_US
bibtex.entry.pages 266-279 en_US
bibtex.entry.title Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle en_US
bibtex.entry.volume 5 en_US
bibtex.entry.year 2008
qdb.model.type Regression model (regression) en_US


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