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Kidron, H.; Vellonen, K.-S.; del Amo, E. M.; Tissari, A.; Urtti, A. Prediction of the Corneal Permeability of Drug-Like Compounds. Pharm. Res. 2010, 27, 1398–1407.

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Kidron, H.; Vellonen, K.-S.; del Amo, E. M.; Tissari, A.; Urtti, A. Prediction of the Corneal Permeability of Drug-Like Compounds. Pharm. Res. 2010, 27, 1398–1407.

QDB archive DOI: 10.15152/QDB.191   DOWNLOAD

QsarDB content

Property perm: Corneal permeability [cm/s]

Compounds: 69 | Models: 0 | Predictions: 0

Property logPapp: The logarithm of the corneal permeability [log(cm/s)]

Compounds: 69 | Models: 2 | Predictions: 4

Eq.3b: Model for drug-like compounds at pH 7.4

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Trainig set i training 58 0.780 0.322
Validation set external validation 11 0.490 0.429
Eq.4b: Model for drug-like compounds at pH 8.0

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Trainig set i training 58 0.787 0.317
Validation set external validation 11 0.542 0.398

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dc.date.accessioned 2017-04-05T06:50:12Z
dc.date.available 2017-04-05T06:50:12Z
dc.date.issued 2017-04-05
dc.identifier.uri http://hdl.handle.net/10967/191
dc.identifier.uri http://dx.doi.org/10.15152/QDB.191
dc.description.abstract To develop a computational model for optimisation of low corneal permeability, which is a key feature in ocular drug development. We have used multivariate analysis to build corneal permeability models based on a structurally diverse set of 58 drug-like compounds. According to the models, the most important parameters for permeability are logD at physiologically relevant pH and the number of hydrogen bonds that can be formed. Combining these descriptors resulted in models with Q^2 and R^2 values ranging from 0.77 to 0.79. The predictive capability of the models was verified by estimating the corneal permeability of an external data set of 11 compounds and by using predicted permeability values to calculate the aqueous humour concentrations in the steady-state of seven compounds. The predicted values correlated well with experimental values. The developed models are useful in early drug development to predict the corneal permeability and steady-state drug concentration in aqueous humor without experimental data.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Kidron, H.; Vellonen, K.-S.; del Amo, E. M.; Tissari, A.; Urtti, A. Prediction of the Corneal Permeability of Drug-Like Compounds. Pharm. Res. 2010, 27, 1398–1407.
qdb.property.endpoint 5. Toxicokinetics 5.2. Ocular membrane penetration en_US
qdb.property.species Oryctolagus cuniculus (Rabbit) en_US
qdb.descriptor.application ACDLabs 6.0 en_US
qdb.prediction.application Simca-P 10.5 en_US
bibtex.entry article en_US
bibtex.entry.author Kidron, H.
bibtex.entry.author Vellonen, K.-S.
bibtex.entry.author del Amo, E. M.
bibtex.entry.author Tissari, A.
bibtex.entry.author Urtti, A.
bibtex.entry.doi 10.1007/s11095-010-0132-8 en_US
bibtex.entry.journal Pharm. Res. en_US
bibtex.entry.month Apr
bibtex.entry.number 7 en_US
bibtex.entry.pages 1398–1407 en_US
bibtex.entry.title Prediction of the Corneal Permeability of Drug-Like Compounds en_US
bibtex.entry.volume 27 en_US
bibtex.entry.year 2010
qdb.model.type Regression model (regression) en_US


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