DOI: 10.1002/qsar.200860192. Computer‐Aided Prediction of Rodent Carcinogenicity by PASS and CISOC‐PSCT

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

10.1002/qsar.200860192

Crossref journal-article

Wiley

QSAR & Combinatorial Science (311)

Abstract

AbstractComputer‐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.

Bibliography

Lagunin, A., Filimonov, D., Zakharov, A., Xie, W., Huang, Y., Zhu, F., Shen, T., Yao, J., & Poroikov, V. (2009). ComputerâAided Prediction of Rodent Carcinogenicity by PASS and CISOCâPSCT. QSAR & Combinatorial Science, 28(8), 806â810. Portico.

Authors 9

Alexey Lagunin (first)
Dmitrii Filimonov (additional)
Alexey Zakharov (additional)
Wei Xie (additional)
Ying Huang (additional)
Fucheng Zhu (additional)
Tianxiang Shen (additional)
Jianhua Yao (additional)
Vladimir Poroikov (additional)

References 13 Referenced 49

White Paper on a Strategy for a Future Chemical Policy(COM(2001)‐88final); Commission of the European Communities: Brussels Belgium2001.Accessible from: http:// europa.eu/scadplus/leg/en/lvb/l21275.htm.
10.1016/S1383-5742(03)00051-6
10.1021/ci700016d
10.1021/ci700443v
10.1162/neco.1992.4.1.1
{'key': 'e_1_2_1_6_2', 'first-page': '459', 'volume-title': 'Predictive Toxicology', 'author': 'Poroikov V.', 'year': '2005'} / Predictive Toxicology by Poroikov V. (2005)
10.1080/10629360410001697780
10.1016/j.mrgentox.2005.06.005
SYMYX MDL Toxicity Database: http://www.symyx.com/products/databases/bioactivity/toxicity/index.jsp
SYMYX MDL Comprehensive Medicinal Chemistry (CMC) Database: http://www.symyx.com/products/databases/ bioactivity/cmc/index.jsp
10.1021/ci800151m
{'key': 'e_1_2_1_12_2', 'first-page': '31', 'volume': '44', 'author': 'Binetti R.', 'year': '2008', 'journal-title': 'Ann. Ist. Super. Sanità.'} / Ann. Ist. Super. Sanità. by Binetti R. (2008)
Prestwick Chemical Library: http://www.prestwickchemical. fr/.

Dates

Type	When
Created	16 years, 1 month ago (June 29, 2009, 12:06 p.m.)
Deposited	1 year, 11 months ago (Sept. 12, 2023, 10:11 a.m.)
Indexed	3 days, 22 hours ago (Aug. 21, 2025, 12:39 p.m.)
Issued	16 years ago (Aug. 1, 2009)
Published	16 years ago (Aug. 1, 2009)
Published Online	16 years ago (Aug. 10, 2009)
Published Print	16 years ago (Aug. 1, 2009)

Funders 0

None

BibTeX

@article{Lagunin_2009, title={Computer‐Aided Prediction of Rodent Carcinogenicity by PASS and CISOC‐PSCT}, volume={28}, ISSN={1611-0218}, url={http://dx.doi.org/10.1002/qsar.200860192}, DOI={10.1002/qsar.200860192}, number={8}, journal={QSAR & Combinatorial Science}, publisher={Wiley}, author={Lagunin, Alexey and Filimonov, Dmitrii and Zakharov, Alexey and Xie, Wei and Huang, Ying and Zhu, Fucheng and Shen, Tianxiang and Yao, Jianhua and Poroikov, Vladimir}, year={2009}, month=aug, pages={806–810} }

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