Abstract:
PURPOSE:Predicting human skin permeability of chemical compounds accurately and efficiently is useful for developing dermatological medicines and cosmetics. However, previous work have two problems; 1) quality of databases used, and 2) methods for prediction models. In this paper, we attempt to solve these two problems. METHODS:We first compile, by carefully screening from the literature, a novel dataset of chemical compounds with permeability coefficients, measured under consistent experimental conditions. We then apply machine learning techniques such as support vector regression (SVR) and random forest (RF) to our database to develop prediction models. Molecular descriptors are fully computationally obtained, and greedy stepwise selection is employed for descriptor selection. Prediction models are internally and externally validated. RESULTS:We generated an original, new database on human skin permeability of 211 different compounds from aqueous donors. Nonlinear SVR achieved the best performance among linear SVR, nonlinear SVR, and RF. The determination coefficient, root mean square error, and mean absolute error of nonlinear SVR in external validation were 0.910, 0.342, and 0.282, respectively. CONCLUSIONS:We provided one of the largest datasets with purely experimental log kp and developed reliable and accurate prediction models for screening active ingredients and seeking unsynthesized compounds of dermatological medicines and cosmetics.
journal_name
Pharm Resjournal_title
Pharmaceutical researchauthors
Baba H,Takahara J,Mamitsuka Hdoi
10.1007/s11095-015-1629-ysubject
Has Abstractpub_date
2015-07-01 00:00:00pages
2360-71issue
7eissn
0724-8741issn
1573-904Xjournal_volume
32pub_type
杂志文章abstract::Seven healthy, male volunteers were entered into a randomized, open crossover study of the gastrointestinal transit of two enteric-coated 500-mg naproxen tablets. Two radiolabeled tablets were given to each volunteer on two occasions separated by 7 days, once in the fasted state and once after breakfast. Radiolabeling...
journal_title:Pharmaceutical research
pub_type: 临床试验,杂志文章,随机对照试验
doi:10.1023/a:1015858829187
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journal_title:Pharmaceutical research
pub_type: 杂志文章
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更新日期:2004-11-01 00:00:00
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pub_type: 杂志文章
doi:10.1007/s11095-007-9420-3
更新日期:2008-03-01 00:00:00
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journal_title:Pharmaceutical research
pub_type: 杂志文章
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1016223101872
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1011997404306
更新日期:1998-09-01 00:00:00
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1015807913934
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1007/s11095-014-1371-x
更新日期:2014-10-01 00:00:00
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1012194220970
更新日期:1997-06-01 00:00:00
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1018875130152
更新日期:1999-04-01 00:00:00
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journal_title:Pharmaceutical research
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1018938722768
更新日期:1999-09-01 00:00:00
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更新日期:2008-02-01 00:00:00
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pub_type: 杂志文章
doi:10.1007/s11095-008-9535-1
更新日期:2008-06-01 00:00:00
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pub_type: 杂志文章
doi:10.1007/s11095-020-02885-x
更新日期:2020-08-05 00:00:00
abstract::Gene delivery vectors based on adeno-associated virus (AAV) are highly promising due to several desirable features of this parent virus, including a lack of pathogenicity, efficient infection of dividing and non-dividing cells, and sustained maintenance of the viral genome. However, several problems should be addresse...
journal_title:Pharmaceutical research
pub_type: 杂志文章,评审
doi:10.1007/s11095-007-9431-0
更新日期:2008-03-01 00:00:00
abstract::The absorption of insulin across the vaginal mucosa into the systemic circulation was studied in ovariectomized rats given subsequent estrogen treatment. Blood glucose levels were determined as an indirect measure of insulin absorption, and the effect of various enhancers on the hypoglycemic response was investigated....
journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1015892630637
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abstract:PURPOSE:Vancomycin (VCM) concentration is often out of therapeutic range (10-20 μg/ml) in patients receiving continuous renal replacement therapy (CRRT). The purposes of this study were to develop a practical VCM population pharmacokinetic (PPK) model and to evaluate the potential of Bayesian prediction-based therapeut...
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1007/s11095-020-02976-9
更新日期:2021-01-15 00:00:00
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pub_type: 杂志文章
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更新日期:2009-02-01 00:00:00
abstract:PURPOSE:This study focuses on the formulation optimization, in vitro and in vivo performance of differently sized nano-crystalline liquid suspensions and spray-dried powders of a poorly soluble BCS class II compound i.e. Danazol. METHODS:A DoE approach was utilized to optimize stabilizer concentration and formulate da...
journal_title:Pharmaceutical research
pub_type: 杂志文章
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更新日期:2015-05-01 00:00:00
abstract:PURPOSE:To study epidermal and polyethylene membrane penetration and retention of the sunscreen benzophenone-3 (BP) from a range of single solvent vehicles and evaluate solvent effects on permeability parameters. METHODS:The solubility of BP was measured in a number of solvents. Penetration of BP across human epidermi...
journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1011958006973
更新日期:1998-12-01 00:00:00
abstract::Aucubin, a promising hepatoprotecting iridoid glucoside, was given intravenously (iv), orally (po), intraperitoneally (ip), and hepatoportally (pv) to rats. A linear pharmacokinetic behavior was obtained after iv administation of 400-400 mg/kg of aucubin. The half-life of aucubin in the postdistributive phase (t1/2, b...
journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1015821527621
更新日期:1991-08-01 00:00:00
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1023/a:1023481418576
更新日期:2003-05-01 00:00:00
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journal_title:Pharmaceutical research
pub_type: 杂志文章,评审
doi:10.1007/s11095-012-0711-y
更新日期:2012-05-01 00:00:00
abstract:PURPOSE:Type I collagen accumulates during liver fibrosis primarily because α-complex protein-2 (αCP(2)), encoded by the poly(rC) binding protein 2 (PCBP2) gene, binds to the 3' end of the collagen mRNA and increases its half-life. This study aimed to reverse the pro-fibrogenic effect of alcohol on hepatic stellate cel...
journal_title:Pharmaceutical research
pub_type: 杂志文章
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更新日期:2011-12-01 00:00:00
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1007/s11095-013-1143-z
更新日期:2013-12-01 00:00:00
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journal_title:Pharmaceutical research
pub_type: 杂志文章
doi:10.1007/s11095-013-1039-y
更新日期:2013-08-01 00:00:00
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journal_title:Pharmaceutical research
pub_type: 杂志文章
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更新日期:1988-01-01 00:00:00