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        Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies

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        Final Accepted Version (PDF, 405Kb)
        Author
        Pecoraro, Beatrice
        Tutone, Marco
        Hoffman, Ewelina
        Hutter, Victoria
        Almerico, Anna Maria
        Traynor, Matthew
        Attention
        2299/21084
        Abstract
        The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters. Therefore, it is not surprising that permeability of many different compounds has been measured through several in vitro and in vivo techniques. Moreover, many different in silico approaches have been used to identify the correlation between the structure of the permeants and their permeability, to reproduce the skin behavior, and to predict the ability of specific chemicals to permeate this barrier. A significant number of issues, like interlaboratory variability, experimental conditions, data set building rationales, and skin site of origin and hydration, still prevent us from obtaining a definitive predictive skin permeability model. This review wants to show the main advances and the principal approaches in computational methods used to predict this property, to enlighten the main issues that have arisen, and to address the challenges to develop in future research.
        Publication date
        2019-05-28
        Published in
        Journal of Chemical Information and Modeling
        Published version
        https://doi.org/10.1021/acs.jcim.8b00934
        License
        Other
        Other links
        http://hdl.handle.net/2299/21084
        Relations
        School of Life and Medical Sciences
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