Opening book details…
Can I read Transdermal penetration behaviour of drugs: CART-clustering, QSPR and selection of model compounds on EtoBox?
Transdermal penetration behaviour of drugs: CART-clustering, QSPR and selection of model compounds by Bram Baert; Eric Deconinck; Mireille Van Gele; Marian Slodicka; Paul Stoppie; Samuel Bodé; Guido Slegers; Yvan Vander Heyden; Jo Lambert; Johan Beetens; Bart De Spiegeleer is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is Transdermal penetration behaviour of drugs: CART-clustering, QSPR and selection of model compounds about?
A set of 116 structurally very diverse compounds, mainly drugs, was characterized by 1630 molecular descriptors. The biological property modelled in this study was the transdermal permeability coefficient logK(p). The main objective was to find a limited set of suitable model compounds for skin penetration studies. The classification and regression trees (CART) approach was applied and the resulting groups were discussed in terms of their role as possible model compounds and their determining descriptors. A second objective was to model transdermal penetration as a function of selected descriptors in quantitative structure-property relationships (QSPR) using a boosted CART (BRT) approach and multiple linear regression (MLR) analysis, where regression models were obtained by stepwise selection of the best descriptors. Evaluation of the standard statistical, as well as descriptor-number dependent, regression quality attributes yielded a maximal 10-dimensional MLR model. The CART and MLR models were subjected to an external validation with a test set of 12 compounds, not included in the original learning set of 104 compounds, to assess the predictive power of the models.
Who reads Transdermal penetration behaviour of drugs: CART-clustering, QSPR and selection of model compounds?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Bram Baert; Eric Deconinck; Mireille Van Gele; Marian Slodicka; Paul Stoppie; Samuel Bodé; Guido Slegers; Yvan Vander Heyden; Jo Lambert; Johan Beetens; Bart De Spiegeleer
- Publisher
- Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0968-0896)
- Published
- 2007
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Life Sciences)