The influence of diffusion cell type and experimental temperature on machine learning models of skin permeability

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.

[1]  R. Bronaugh,et al.  Methods for in vitro percutaneous absorption studies IV: The flow-through diffusion cell. , 1985, Journal of pharmaceutical sciences.

[2]  T. Franz.  Percutaneous absorption on the relevance of in vitro data. , 1975, The Journal of investigative dermatology.

[3]  R. Scheuplein,et al.  Permeability of the skin. , 1971, Physiological reviews.

[4]  William I. Higuchi,et al.  Heterogeneity Effects on Permeability–Partition Coefficient Relationships in Human Stratum Corneum , 1988, Pharmaceutical Research.

[5]  Neil Davey,et al.  The application of Gaussian processes in the prediction of percutaneous absorption , 2009 .

[6]  A. Michaels,et al.  Drug permeation through human skin: Theory and invitro experimental measurement , 1975 .

[7]  Isadore Kanfer,et al.  Release of acyclovir from semi-solid dosage forms: A semi-automated procedure using a simple plexiglass flow-through cell , 1995 .

[8]  G. Flynn,et al.  Transdermal Delivery of Narcotic Analgesics: Comparative Permeabilities of Narcotic Analgesics Through Human Cadaver Skin , 1989, Pharmaceutical Research.

[9]  J. Heylings,et al.  Skin absorption: Flow-through or static diffusion cells. , 1994, Toxicology in vitro : an international journal published in association with BIBRA.

[10]  Neil Davey,et al.  Model fitting for small skin permeability data sets: hyperparameter optimisation in Gaussian Process Regression , 2018, The Journal of pharmacy and pharmacology.

[11]  M T D Cronin,et al.  Quantitative structure-permeability relationships (QSPRs) for percutaneous absorption. , 2002, Toxicology in vitro : an international journal published in association with BIBRA.

[12]  Mark T D Cronin,et al.  Quantitative structure-activity relationships (QSARs) for the prediction of skin permeation of exogenous chemicals. , 2002, Chemosphere.

[13]  S. Hotchkiss,et al.  Comparative in vitro skin absorption and metabolism of coumarin (1,2-benzopyrone) in human, rat, and mouse. , 1997, Toxicology and applied pharmacology.

[14]  Sac-fry Stages,et al.  OECD GUIDELINE FOR TESTING OF CHEMICALS , 2002 .

[15]  Gary P Moss,et al.  Design, synthesis and characterization of captopril prodrugs for enhanced percutaneous absorption , 2006, The Journal of pharmacy and pharmacology.

[16]  M. Roberts,et al.  Permeability of human epidermis to phenolic compounds , 1977, The Journal of pharmacy and pharmacology.

[17]  Carl E. Rasmussen,et al.  Gaussian processes for machine learning , 2005, Adaptive computation and machine learning.

[18]  R. A. Anderson,et al.  The percutaneous absorption of phenolic compounds: the mechanism of diffusion across the stratum corneum , 1978, The Journal of pharmacy and pharmacology.

[19]  T Dutkiewicz,et al.  A Study of the Skin Absorption of Ethylbenzene in Man , 1967, British journal of industrial medicine.

[20]  R. Langer,et al.  Permeation of steroids through human skin. , 1995, Journal of pharmaceutical sciences.

[21]  G. Flynn,et al.  Transdermal Delivery of Narcotic Analgesics: pH, Anatomical, and Subject Influences on Cutaneous Permeability of Fentanyl and Sufentanil , 1990, Pharmaceutical Research.

[22]  Z T Chowhan,et al.  Effect of surfactants on percutaneous absorption of naproxen I: comparisons of rabbit, rat, and human excised skin. , 1978, Journal of pharmaceutical sciences.

[23]  Neil Davey,et al.  The application of stochastic machine learning methods in the prediction of skin penetration , 2011, Appl. Soft Comput..

[24]  Gary P. Moss,et al.  Predictive Methods in Percutaneous Absorption , 2015, Springer Berlin Heidelberg.

[25]  M Córdoba-Díaz,et al.  Validation protocol of an automated in-line flow-through diffusion equipment for in vitro permeation studies. , 2000, Journal of controlled release : official journal of the Controlled Release Society.

[26]  Anne J Keurentjes,et al.  Percutaneous penetration of drugs applied in transdermal delivery systems: An in vivo based approach for evaluating computer generated penetration models. , 2019, Regulatory toxicology and pharmacology : RTP.

[27]  Mark T D Cronin,et al.  Quantitative structure-permeability relationships for percutaneous absorption: re-analysis of steroid data. , 2002, International journal of pharmaceutics.

[28]  Geoffrey E. Hinton,et al.  Visualizing Data using t-SNE , 2008 .

[29]  Norman Weiner,et al.  Validation of a Flow-Through Diffusion Cell for Use in Transdermal Research , 1987, Pharmaceutical Research.

[30]  R. Scheuplein,et al.  Percutaneous absorption of steroids. , 1969, The Journal of investigative dermatology.

[31]  G P Moss,et al.  The application of machine learning to the modelling of percutaneous absorption: An overview and guide , 2015, SAR and QSAR in environmental research.

[32]  R. Scheuplein,et al.  Mechanism of percutaneous adsorption. I. Routes of penetration and the influence of solubility. , 1965, The Journal of investigative dermatology.

[33]  T Dutkiewicz,et al.  Skin absorption of toluene, styrene, and xylene by man. , 1968, British journal of industrial medicine.

[34]  J E Shaw,et al.  Controlled topical delivery of drugs for systemic action. , 1978, Drug metabolism reviews.

[35]  Brian W. Barry,et al.  Dermatological Formulations: Percutaneous Absorption , 1983 .

[36]  T E McKone,et al.  Estimating skin permeation. The validation of five mathematical skin permeation models. , 1995, Chemosphere.

[37]  G P Moss,et al.  The application of discriminant analysis and Machine Learning methods as tools to identify and classify compounds with potential as transdermal enhancers. , 2012, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

[38]  Theocharis Kyriacou,et al.  The Application of Non-Linear Auto-Regressive Moving Average with Exogenous Input (Narmax) to Modelling the Absorption Across Human Skin , 2013 .

[39]  Neil Davey,et al.  The application of feature selection to the development of Gaussian process models for percutaneous absorption , 2010, The Journal of pharmacy and pharmacology.

[40]  Hoo-Kyun Choi,et al.  Etorphine Is an Opiate Analgesic Physicochemically Suited to Transdermal Delivery , 1992, Pharmaceutical Research.

[41]  R. F. Fedors,et al.  A method for estimating both the solubility parameters and molar volumes of liquids , 1974 .

[42]  S. Hotchkiss,et al.  Comparativein VitroSkin Absorption and Metabolism of Coumarin (1,2-Benzopyrone) in Human, Rat, and Mouse , 1997 .

[43]  Bradley D. Anderson,et al.  The Role of Protein and Lipid Domains in the Uptake of Solutes by Human Stratum Corneum , 1988, Pharmaceutical Research.

[44]  M. R. Simon,et al.  Methods for in vitro percutaneous absorption studies. VII: Use of excised human skin. , 1986, Journal of pharmaceutical sciences.

[45]  S. A. Akhter,et al.  An automated diffusion apparatus for studying skin penetration , 1984 .

[46]  Jonathan Hadgraft,et al.  Development of model membranes for percutaneous absorption measurements. I. Isopropyl myristate , 1987 .

[47]  Maria Prapopoulou.  The development of a computation/mathematical model to predict drug absorption across the skin , 2012 .