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Original Articles

Evaluation of the OECD (Q)SAR Application Toolbox and Toxtree for predicting and profiling the carcinogenic potential of chemicals

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Pages 731-752 | Received 24 May 2010, Accepted 01 Sep 2010, Published online: 29 Nov 2010

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Read on this site (8)

O.V. Tinkov, V.Y. Grigorev, A.N. Razdolsky, L.D. Grigoryeva & J.C. Dearden. (2020) Effect of the structural factors of organic compounds on the acute toxicity toward Daphnia magna. SAR and QSAR in Environmental Research 31:8, pages 615-641.
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J. Devillers & H. Devillers. (2019) Toxicity profiling and prioritization of plant-derived antimalarial agents. SAR and QSAR in Environmental Research 30:11, pages 801-824.
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N. Fjodorova & M. Novič. (2014) Comparison of criteria used to access carcinogenicity in CPANN QSAR models versus the knowledge-based expert system Toxtree . SAR and QSAR in Environmental Research 25:6, pages 423-441.
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J. Devillers, P. Pandard & B. Richard. (2013) External validation of structure-biodegradation relationship (SBR) models for predicting the biodegradability of xenobiotics. SAR and QSAR in Environmental Research 24:12, pages 979-993.
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K. Tanabe, T. Kurita, K. Nishida, B. Lučić, D. Amić & T. Suzuki. (2013) Improvement of carcinogenicity prediction performances based on sensitivity analysis in variable selection of SVM models. SAR and QSAR in Environmental Research 24:7, pages 565-580.
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P. Ruiz, E. Myshkin, P. Quigley, O. Faroon, J.S. Wheeler, M.M. Mumtaz & R.J. Brennan. (2013) Assessment of hydroxylated metabolites of polychlorinated biphenyls as potential xenoestrogens: a QSAR comparative analysis∗ . SAR and QSAR in Environmental Research 24:5, pages 393-416.
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E. Mombelli. (2012) Evaluation of the OECD (Q)SAR Application Toolbox for the profiling of estrogen receptor binding affinities. SAR and QSAR in Environmental Research 23:1-2, pages 37-57.
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J. Devillers, E. Mombelli & R. Samserà. (2011) Structural alerts for estimating the carcinogenicity of pesticides and biocides. SAR and QSAR in Environmental Research 22:1-2, pages 89-106.
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Atul Kumar Jaiswal & Bhanu Prakash. 2023. Green Products in Food Safety. Green Products in Food Safety 309 327 .
Xixi Li, Wei He, Yuanyuan Zhao, Bing Chen, Zhiwen Zhu, Qiao Kang & Baiyu Zhang. (2022) Dermal exposure to synthetic musks: Human health risk assessment, mechanism, and control strategy. Ecotoxicology and Environmental Safety 236, pages 113463.
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Enrico Mombelli, Giuseppa Raitano & Emilio Benfenati. 2022. In Silico Methods for Predicting Drug Toxicity. In Silico Methods for Predicting Drug Toxicity 149 183 .
Marcus W. H. Wang, Jonathan M. Goodman & Timothy E. H. Allen. (2020) Machine Learning in Predictive Toxicology: Recent Applications and Future Directions for Classification Models. Chemical Research in Toxicology 34:2, pages 217-239.
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Divya Jhinjharia, Aman Chandra Kaushik & Shakti Sahi. 2021. Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences. Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences 55 103 .
Kun Qiao, Wenjie Fu, Yao Jiang, Lili Chen, Shuying Li, Qingfu Ye & Wenjun Gui. (2020) QSAR models for the acute toxicity of 1,2,4-triazole fungicides to zebrafish (Danio rerio) embryos. Environmental Pollution 265, pages 114837.
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Peir-In Liang, Chia-Chi Wang, Hsien-Jen Cheng, Shan-Shan Wang, Ying-Chi Lin, Pinpin Lin & Chun-Wei Tung. (2020) Curation of cancer hallmark-based genes and pathways for in silico characterization of chemical carcinogenesis. Database 2020.
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Mohd Salman, Sarfaraz Ahmed & Sisir Nandi. (2019) QSAR and Anticancer Drug Design on Benzothienopyrimidinones as Promising Pim Kinase Inhibitors Utilizing Structural Descriptors. International Journal of Quantitative Structure-Property Relationships 4:2, pages 82-99.
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Hongbin Yang, Lixia Sun, Weihua Li, Guixia Liu & Yun Tang. (2018) In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts. Frontiers in Chemistry 6.
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Wilbur JohnsonJrJr. (2017) m-Phenylenediamine and m-Phenylenediamine Sulfate. International Journal of Toxicology 36:5_suppl2, pages 42S-43S.
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Rajkumar Cheluvappa, Paul Scowen & Rajaraman Eri. (2017) Ethics of animal research in human disease remediation, its institutional teaching; and alternatives to animal experimentation. Pharmacology Research & Perspectives 5:4, pages e00332.
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J. Gerry Kenna, Mikael Persson, Scott Q. Siler, Ke Yu, Chuchu Hu, Minjun Chen, Joshua Xu, Weida Tong, Yvonne Will & Michael D. Aleo. 2016. Drug Discovery Toxicology. Drug Discovery Toxicology 93 129 .
Enrico Glaab. (2016) Building a virtual ligand screening pipeline using free software: a survey. Briefings in Bioinformatics 17:2, pages 352-366.
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Patricia Ruiz, Kundan Ingale, John S. Wheeler & Moiz Mumtaz. (2016) 3D QSAR studies of hydroxylated polychlorinated biphenyls as potential xenoestrogens. Chemosphere 144, pages 2238-2246.
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Enrico Mombelli, Giuseppa Raitano & Emilio Benfenati. 2016. In Silico Methods for Predicting Drug Toxicity. In Silico Methods for Predicting Drug Toxicity 87 105 .
Aleksandra Rybacka, Christina Rudén & Patrik L. Andersson. (2014) On the Use of In Silico Tools for Prioritising Toxicity Testing of the Low-Volume Industrial Chemicals in REACH . Basic & Clinical Pharmacology & Toxicology 115:1, pages 77-87.
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James Devillers. 2013. Computational Toxicology. Computational Toxicology 3 27 .
Paola Gramatica, Stefano Cassani, Partha Pratim Roy, Simona Kovarich, Chun Wei Yap & Ester Papa. (2012) QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae. Molecular Informatics 31:11-12, pages 817-835.
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