MPI-INF D3 Publications: Journal Article: A Fully Computational Model for Predicting Percutaneous Drug Absorption

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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 k_p 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 k_p).
URL for the Abstract:	http://pubs.acs.org/cgi-bin/abstract.cgi/jcisd8/2006/46/i01/abs/ci050332t.html
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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

Edit History (please click the blue arrow to see the details)

	Editor(s) Ruth Schneppen-Christmann	Created 02/21/2007 09:56:56
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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