Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT

被引：46

作者：

Lagunin, Alexey ^{[1
]}

Filimonov, Dmitrii ^{[1
]}

Zakharov, Alexey ^{[1
]}

Xie, Wei ^{[2
]}

Huang, Ying ^{[2
]}

Zhu, Fucheng ^{[2
]}

Shen, Tianxiang ^{[2
]}

Yao, Jianhua ^{[2
]}

Poroikov, Vladimir ^{[1
]}

机构：

[1] Russian Acad Med Sci, Inst Biomed Chem, Moscow 119121, Russia

[2] Chinese Acad Sci, Shanghai Inst Organ Chem, Shanghai 200032, Peoples R China

来源：

QSAR & COMBINATORIAL SCIENCE | 2009年 / 28卷 / 08期

关键词：

Structure-activity relationships; Rodent carcinogens; PASS; CISOC-PSCT; Consensus model; Toxicology; TETRAHYMENA-PYRIFORMIS; QSAR MODELS; TOXICITY;

D O I：

10.1002/qsar.200860192

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Computer-aided prediction of rodent carcinogenicity for the external test set consisting of 293 chemicals was performed by PASS (Prediction of Activity Spectra for Substances) and by CISOC-PSCT. The set included 64 carcinogens from ISS Carcinogens Data Bank and 229 noncarcinogens from the Prestwick Chemical Library. We calculated the accuracy of carcinogenicity prediction by PASS and CISOC-PSCT in apart, and by the two programs together (the consensus model). Sensitivity, specificity and accuracy (concordance) were calculated for the external test set by PASS (0.81, 0.74, 0.76), by CISOC-PSCT (0.36, 0.89, 0.77) and by the consensus model (0.69, 0.86, 0.83). Thus, taking into account the prediction results of two computer programs for rodent carcinogenicity the consensus model increases the accuracy of prediction.

引用

页码：806 / 810

页数：5

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