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Author, Editor(s)

Author(s):

Neumann, Dirk
Kohlbacher, Oliver
Merkwirth, Christian
Lengauer, Thomas

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Not MPG Author(s):

Neumann, Dirk
Kohlbacher, Oliver
Merkwirth, Christian

BibTeX cite key*:

Lengauer2006c

Title

Title*:

A Fully Computational Model for Predicting Percutaneous Drug Absorption

Journal

Journal Title*:

Journal of Chemical Information and Modeling

Journal's URL:

http://pubs.acs.org/journals/jcisd8/index.html

Download URL
for the article:

http://pubs.acs.org/cgi-bin/article.cgi/jcisd8/2006/46/i01/pdf/ci050332t.pdf

Language:

English

Publisher

Publisher's
Name:

American Chemical Society

Publisher's URL:

http://pubs.acs.org/index.html

Publisher's
Address:

Washington DC, USA

ISSN:


Vol, No, pp, Date

Volume*:

1

Number:

46

Publishing Date:

2006

Pages*:

424-429

Number of
VG Pages:


Page Start:

424

Page End:

429

Sequence Number:


DOI:

10.1021/ci050332t

Note, Abstract, ©

Note:


(LaTeX) Abstract:

The prediction of transdermal absorption for arbitrary penetrant structures has several important applications in the pharmaceutical industry. We propose a new data-driven, predictive model for skin permeability coefficients kp based on an ensemble model using k-nearest-neighbor models and ridge regression. The model was trained and validated with a newly assembled data set containing experimental data and structures for 110 compounds. On the basis of three purely computational descriptors (molecular weight, calculated octanol/water partition coefficient, and solvation free energy), we have developed a model allowing for the reliable, purely computational prediction of skin permeability coefficients. The model is both accurate and robust, as we showed in an extensive validation (correlation coefficient for leave-one-out cross validation: Q = 0.948, mean standard error: 0.2 for log kp).

URL for the Abstract:

http://pubs.acs.org/cgi-bin/abstract.cgi/jcisd8/2006/46/i01/abs/ci050332t.html

Categories,
Keywords:


HyperLinks / References / URLs:


Copyright Message:


Personal Comments:


Download
Access Level:

Public

Correlation

MPG Unit:

Max-Planck-Institut für Informatik



MPG Subunit:

Computational Biology and Applied Algorithmics

Audience:

Expert

Appearance:

MPII WWW Server, MPII FTP Server, MPG publications list, university publications list, working group publication list, Fachbeirat, VG Wort


BibTeX Entry:

@ARTICLE{Lengauer2006c,
AUTHOR = {Neumann, Dirk and Kohlbacher, Oliver and Merkwirth, Christian and Lengauer, Thomas},
TITLE = {A Fully Computational Model for Predicting Percutaneous Drug Absorption},
JOURNAL = {Journal of Chemical Information and Modeling},
PUBLISHER = {American Chemical Society},
YEAR = {2006},
NUMBER = {46},
VOLUME = {1},
PAGES = {424--429},
ADDRESS = {Washington DC, USA},
DOI = {10.1021/ci050332t},
}


Entry last modified by Uwe Brahm, 04/26/2007
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Editor(s)
Ruth Schneppen-Christmann
Created
02/21/2007 09:56:56 AM
Revisions
4.
3.
2.
1.
0.
Editor(s)
Uwe Brahm
Uwe Brahm
Christine Kiesel
Ruth Schneppen-Christmann
Ruth Schneppen-Christmann
Edit Dates
2007-04-26 16:55:19
2007-04-26 16:52:07
21.02.2007 10:09:05
15.02.2007 10:16:20
10.01.2007 09:36:01
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