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Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework
Stockholm University, Faculty of Social Sciences, Department of Computer and Systems Sciences. Karolinska Institutet, Sweden.
Number of Authors: 3
2017 (English)In: Molecular Pharmaceutics, ISSN 1543-8384, E-ISSN 1543-8392, Vol. 14, no 5, 1571-1576 p.Article in journal (Refereed) Published
Abstract [en]

Skin serves as a drug administration route, and skin permeability of chemicals is of significant interest in the pharmaceutical and cosmetic industries. An aggregated conformal prediction (ACP) framework was used to build models, for predicting the permeation rate (log K-p) of chemical compounds through human skin. The conformal prediction method gives as an output the prediction range at a given level of confidence for each compound, which enables the user to make a more informed decision when, for example, suggesting the next compound to prepare, Predictive models were built using;both the random forest and the support vector machine methods and were based on experimentally derived permeability data on 211 diverse compounds. The derived models were of similar predictive quality as compared to earlier published models but have the extra advantage of not only presenting a single predicted value for each, compound but also a reliable, individually assigned prediction range. The models use calculated descriptors and can quickly predict the skin permeation rate of new compounds.

Place, publisher, year, edition, pages
2017. Vol. 14, no 5, 1571-1576 p.
Keyword [en]
conformal prediction, skin penetration nonconformist, Scikit Learn, random forest, Support vector machines
National Category
Bioinformatics (Computational Biology) Pharmaceutical Sciences
Identifiers
URN: urn:nbn:se:su:diva-143386DOI: 10.1021/acs.molpharmaceut.7b00007ISI: 000400633300024PubMedID: 28335598OAI: oai:DiVA.org:su-143386DiVA: diva2:1105148
Available from: 2017-06-02 Created: 2017-06-02 Last updated: 2017-06-02Bibliographically approved

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CiteExportLink to record
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Citation style
  • apa
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  • de-DE
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  • nn-NB
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  • Other locale
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