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]

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

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

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Trainig set itraining580.7800.322
Validation setexternal validation110.4900.429
Eq.4b: Model for drug-like compounds at pH 8.0

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Trainig set itraining580.7870.317
Validation setexternal validation110.5420.398

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dc.date.accessioned2017-04-05T06:50:12Z
dc.date.available2017-04-05T06:50:12Z
dc.date.issued2017-04-05
dc.identifier.urihttp://hdl.handle.net/10967/191
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.191
dc.description.abstractTo 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.publisherGeven Piir
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleKidron, 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.endpoint5. Toxicokinetics 5.2. Ocular membrane penetrationen_US
qdb.property.speciesOryctolagus cuniculus (Rabbit)en_US
qdb.descriptor.applicationACDLabs 6.0en_US
qdb.prediction.applicationSimca-P 10.5en_US
bibtex.entryarticleen_US
bibtex.entry.authorKidron, H.
bibtex.entry.authorVellonen, K.-S.
bibtex.entry.authordel Amo, E. M.
bibtex.entry.authorTissari, A.
bibtex.entry.authorUrtti, A.
bibtex.entry.doi10.1007/s11095-010-0132-8en_US
bibtex.entry.journalPharm. Res.en_US
bibtex.entry.monthApr
bibtex.entry.number7en_US
bibtex.entry.pages1398–1407en_US
bibtex.entry.titlePrediction of the Corneal Permeability of Drug-Like Compoundsen_US
bibtex.entry.volume27en_US
bibtex.entry.year2010
qdb.model.typeRegression model (regression)en_US


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