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学科主题: 计算机化学与化学信息学
题名: Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT
其他题名: 计算机辅助啮齿动物致癌毒性预测系统:PASS和CISOC-PSCT
作者: LAGUNIN ALEXEY ; FILIMONOV DMITRII ; ZAKHAROV ALEXEY ; XIE WEI ; HUANG YING ; ZHU FUCHENG ; SHEN TIANXIANG ; Yao JH(姚建华) ; POROIKOV VLADIMIR
通讯作者: POROIKOV VLADIMIR
刊名: QSAR Comb. Sci.
发表日期: 2009-01-01
卷: 28, 期:8, 页:806-810
收录类别: SCI
部门归属: Russian Acad Med Sci, Inst Biomed Chem; 上海有机所
英文摘要: 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.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000269223200007
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/23732
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
LAGUNIN ALEXEY,FILIMONOV DMITRII,ZAKHAROV ALEXEY,et al. Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT[J]. QSAR Comb. Sci.,2009,28(8):806-810.
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