Mechanism-Based QSAR Modeling of Skin Sensitization

被引：28

作者：

Dearden, J. C. ^{[1
]}

Hewitt, M. ^{[2
]}

Roberts, D. W. ^{[1
]}

Enoch, S. J. ^{[1
]}

Rowe, P. H. ^{[1
]}

Przybylak, K. R. ^{[1
]}

Vaughan-Williams, G. D. ^{[1
]}

Smith, M. L. ^{[1
]}

Pillai, G. G. ^{[3
,4
]}

Katritzky, A. R. ^{[3
]}

机构：

[1] Liverpool John Moores Univ, Sch Pharm & Biomol Sci, Liverpool L3 3AF, Merseyside, England

[2] Wolverhampton Univ, Sch Pharm, Wolverhampton WV1 1LY, W Midlands, England

[3] Univ Florida, Dept Chem, Gainesville, FL 32611 USA

[4] Univ Tartu, Inst Chem, EE-50411 Tartu, Estonia

来源：

CHEMICAL RESEARCH IN TOXICOLOGY | 2015年 / 28卷 / 10期

关键词：

LYMPH-NODE ASSAY; EXTERNAL VALIDATION; APPLICABILITY DOMAIN; REGULATORY PURPOSES; RATIONAL SELECTION; RISK-ASSESSMENT; QSPR MODELS; TEST SETS; POTENCY; RELIABILITY;

D O I：

10.1021/acs.chemrestox.5b00197

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Many chemicals can induce skin sensitization, and there is a pressing need for non-animal methods to give a quantitative indication of potency. Using two large published data sets of skin sensitizers, we have allocated each sensitizing chemical to one of 10 mechanistic categories and then developed good QSAR models for the seven categories that have a sufficient number of chemicals to allow modeling. Both internal and external validation checks showed that each model had good predictivity.

引用

页码：1975 / 1986

页数：12

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