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          Institute: MPI für Informatik     Collection: Computational Biology and Applied Algorithmics     Display Documents



ID: 314566.0, MPI für Informatik / Computational Biology and Applied Algorithmics
A Fully Computational Model for Predicting Percutaneous Drug Absorption
Authors:Neumann, Dirk; Kohlbacher, Oliver; Merkwirth, Christian; Lengauer, Thomas
Language:English
Date of Publication (YYYY-MM-DD):2006
Title of Journal:Journal of Chemical Information and Modeling
Volume:1
Start Page:424
End Page:429
Review Status:Peer-review
Audience:Experts Only
Intended Educational Use:No
Abstract / Description: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).
Last Change of the Resource (YYYY-MM-DD):2007-04-26
External Publication Status:published
Document Type:Article
Communicated by:Thomas Lengauer
Affiliations:MPI für Informatik/Computational Biology and Applied Algorithmics
Identifiers:LOCALID:C125673F004B2D7B-8AE53C81163A6135C1257289003128A2-...
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