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Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821.

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Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821.

QDB archive DOI: 10.15152/QDB.199   DOWNLOAD

QsarDB content

Property logBB: The ratio of brain−blood partitioning as logBB

Compounds: 70 | Models: 2 | Predictions: 6

Eq.6: Model with PSA and ClogP (DEC-I)

Regression model (regression)

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Name Type n

R2

σ

Training set training 55 0.787 0.347
Test set 1 external validation 7 0.193 0.553
Test set 2 external validation 6 0.943 0.226
Eq.7: Model with PSA and MlogP (DEC-II)

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 55 0.767 0.363
Test set 1 external validation 7 0.169 0.561
Test set 2 external validation 6 0.952 0.284

Citing

When using this data, please cite the original article and this QDB archive:

  • Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821. http://dx.doi.org/10.1021/js980402t

  • Piir, G.; Sild, S. QDB archive #199. QsarDB repository, 2017. http://dx.doi.org/10.15152/QDB.199

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dc.date.accessioned 2017-05-18T13:27:52Z
dc.date.available 2017-05-18T13:27:52Z
dc.date.issued 2017-05-18
dc.identifier.uri http://hdl.handle.net/10967/199
dc.identifier.uri http://dx.doi.org/10.15152/QDB.199
dc.description.abstract This paper describes the derivation of a simple QSAR model for the prediction of log BB from a set of 55 diverse organic compounds. The model contains two variables: polar surface area (PSA) and calculated logP, both of which can be rapidly computed. It therefore permits the prediction of log BB for large compound sets, such as virtual combinatorial libraries. The performance of this QSAR on two test sets taken from the literature is illustrated and compared with results from other reported computational approaches to log BB prediction.
dc.publisher Geven Piir
dc.publisher Sulev Sild
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821.
qdb.property.endpoint 5. Toxicokinetics 5.4. Blood-brain barrier penetration en_US
qdb.property.species Rattus norvegicus (Rat) en_US
qdb.descriptor.application ClogP 4.51 en_US
qdb.descriptor.application Sybyl 6.4.2 en_US
qdb.prediction.application TSAR 3.1 en_US
bibtex.entry article en_US
bibtex.entry.author Clark, D. E.
bibtex.entry.doi 10.1021/js980402t en_US
bibtex.entry.journal J. Pharm. Sci. en_US
bibtex.entry.month Aug
bibtex.entry.number 8 en_US
bibtex.entry.pages 815–821 en_US
bibtex.entry.title Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration en_US
bibtex.entry.volume 88 en_US
bibtex.entry.year 1999
qdb.model.type Regression model (regression) en_US


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