University of Hertfordshire

  • Parivash Ashrafi
  • Yi Sun
  • Neil Davey
  • Simon Charles Wilkinson
  • Gary Moss
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Original languageEnglish
Pages (from-to)1-12
Number of pages12
JournalJournal of Pharmacy and Pharmacology
Early online date14 Nov 2019
DOIs
Publication statusE-pub ahead of print - 14 Nov 2019

Abstract

Objectives
The aim of this study was to use Gaussian process regression (GPR) methods to quantify the effect of experimental temperature (Texp) and choice of diffusion cell on model quality and performance.

Methods
Data were collated from the literature. Static and flow‐through diffusion cell data were separated, and a series of GPR experiments was conducted. The effect of Texp was assessed by comparing a range of datasets where Texp either remained constant or was varied from 22 to 45 °C.

Key findings
Using data from flow‐through diffusion cells results in poor model performance. Data from static diffusion cells resulted in significantly greater performance. Inclusion of data from flow‐through cell experiments reduces overall model quality. Consideration of Texp improves model quality when the dataset used exhibits a wide range of experimental temperatures.

Conclusions
This study highlights the problem of collating literature data into datasets from which models are constructed without consideration of the nature of those data. In order to optimise model quality data from only static, Franz‐type, experiments should be used to construct the model and Texp should either be incorporated as a descriptor in the model if data are collated from a range of studies conducted at different temperatures.

Notes

© 2019 Royal Pharmaceutical Society. This is the peer reviewed version of the following article: The influence of diffusion cell type and experimental temperature on machine learning models of skin permeability, which has been published in final form at https://doi.org/10.1111/jphp.13203 . This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.

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