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.

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

70 Compounds

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

Regression model (regression)

Open in:QDB Explorer QDB Predictor

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 QDB archive, please cite (see details) it together with the original article:

Piir, G.; Sild, S. Data for: Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. QsarDB repository, QDB.199. 2017. https://doi.org/10.15152/QDB.199
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. https://doi.org/10.1021/js980402t

Metadata

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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