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In silico approaches to explore toxicity end points: issues and concerns for estimating human health effects

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Pages 125-134 | Published online: 01 Feb 2007

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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. Fioravanzo, A. Bassan, M. Pavan, A. Mostrag-Szlichtyng & A.P. Worth. (2012) Role of in silico genotoxicity tools in the regulatory assessment of pharmaceutical impurities. SAR and QSAR in Environmental Research 23:3-4, pages 257-277.
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Robert D Combes. (2011) Challenges for computational structure–activity modelling for predicting chemical toxicity: future improvements?. Expert Opinion on Drug Metabolism & Toxicology 7:9, pages 1129-1140.
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Edwin J. Matthews, Naomi L. Kruhlak, R. Daniel Benz, Joseph F. Contrera, Carol A. Marchant & Chihae Yang. (2008) Combined Use of MC4PC, MDL-QSAR, BioEpisteme, Leadscope PDM, and Derek for Windows Software to Achieve High-Performance, High-Confidence, Mode of Action–Based Predictions of Chemical Carcinogenesis in Rodents. Toxicology Mechanisms and Methods 18:2-3, pages 189-206.
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Romualdo Benigni & Cecilia Bossa. (2008) Predictivity and Reliability of QSAR Models: The Case of Mutagens and Carcinogens. Toxicology Mechanisms and Methods 18:2-3, pages 137-147.
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Articles from other publishers (25)

Nermin A. Osman. (2022) Statistical methods for in silico tools used for risk assessment and toxicology . Physical Sciences Reviews 0:0.
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Rafael Gozalbes & Jesús Vicente de Julián-Ortiz. (2018) Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation. International Journal of Quantitative Structure-Property Relationships 3:1, pages 1-24.
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K.S. Ramos & P. Bojang Jr. 2018. Comprehensive Toxicology. Comprehensive Toxicology 463 474 .
K.S. Ramos, T. Camenisch & Q. He. 2018. Comprehensive Toxicology. Comprehensive Toxicology 664 679 .
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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Benoît Schilter, Romualdo Benigni, Alan Boobis, Alessandro Chiodini, Andrew Cockburn, Mark T.D. Cronin, Elena Lo Piparo, Sandeep Modi, Anette Thiel & Andrew Worth. (2014) Establishing the level of safety concern for chemicals in food without the need for toxicity testing. Regulatory Toxicology and Pharmacology 68:2, pages 275-296.
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Luis G. ValerioJrJr & Supratim Choudhuri. (2012) Chemoinformatics and chemical genomics: potential utility of in silico methods . Journal of Applied Toxicology 32:11, pages 880-889.
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Alexander V. LyubimovRichard J. Dimelow, Paul D. Metcalfe & Simon Thomas. 2011. Encyclopedia of Drug Metabolism and Interactions. Encyclopedia of Drug Metabolism and Interactions 1 55 .
Yvonne Connolly Martin. (2012) Hansch analysis 50 years on. WIREs Computational Molecular Science 2:3, pages 435-442.
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N L Kruhlak, R D Benz, H Zhou & T J Colatsky. (2012) (Q)SAR Modeling and Safety Assessment in Regulatory Review. Clinical Pharmacology & Therapeutics 91:3, pages 529-534.
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Robert D. Combes. 2012. New Technologies for Toxicity Testing. New Technologies for Toxicity Testing 96 116 .
. 2010. Risk Assessment of Phytochemicals in Food. Risk Assessment of Phytochemicals in Food 38 159 .
Ovanes MekenyanJ. C. Dearden. 2010. In Silico Toxicology. In Silico Toxicology 478 507 .
Joel P. Bercu, Stuart M. Morton, J. Thom Deahl, Vijay K. Gombar, Courtney M. Callis & Robert B.L. van Lier. (2010) In silico approaches to predicting cancer potency for risk assessment of genotoxic impurities in drug substances. Regulatory Toxicology and Pharmacology 57:2-3, pages 300-306.
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Edwin J. Matthews & Anna A. Frid. (2010) Prediction of drug-related cardiac adverse effects in humans—A: Creation of a database of effects and identification of factors affecting their occurrence. Regulatory Toxicology and Pharmacology 56:3, pages 247-275.
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Anna A. Frid & Edwin J. Matthews. (2010) Prediction of drug-related cardiac adverse effects in humans-B: Use of QSAR programs for early detection of drug-induced cardiac toxicities. Regulatory Toxicology and Pharmacology 56:3, pages 276-289.
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Tomasz Grabowski, Jerzy Jan Jaroszewski & Walerian Piotrowski. (2010) Correlations between no observed effect level and selected parameters of the chemical structure for veterinary drugs. Toxicology in Vitro 24:3, pages 953-959.
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Luis G. ValerioJr.Jr., Kirk B. Arvidson, Emily Busta, Barbara L. Minnier, Naomi L. Kruhlak & R. Daniel Benz. (2010) Testing computational toxicology models with phytochemicals. Molecular Nutrition & Food Research 54:2, pages 186-194.
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K.S. Ramos, Q. He & H. Gao. 2010. Comprehensive Toxicology. Comprehensive Toxicology 623 640 .
David W. Hobson. 2009. General, Applied and Systems Toxicology. General, Applied and Systems Toxicology.
Ronald D. Snyder. (2009) An update on the genotoxicity and carcinogenicity of marketed pharmaceuticals with reference to in silico predictivity. Environmental and Molecular Mutagenesis 50:6, pages 435-450.
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Edwin J. Matthews, Carling J. Ursem, Naomi L. Kruhlak, R. Daniel Benz, David Aragonés Sabaté, Chihae Yang, Gilles Klopman & Joseph F. Contrera. (2009) Identification of structure-activity relationships for adverse effects of pharmaceuticals in humans: Part B. Use of (Q)SAR systems for early detection of drug-induced hepatobiliary and urinary tract toxicities. Regulatory Toxicology and Pharmacology 54:1, pages 23-42.
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Edwin J. Matthews, Naomi L. Kruhlak, R. Daniel Benz, David Aragonés Sabaté, Carol A. Marchant & Joseph F. Contrera. (2009) Identification of structure–activity relationships for adverse effects of pharmaceuticals in humans: Part C: Use of QSAR and an expert system for the estimation of the mechanism of action of drug-induced hepatobiliary and urinary tract toxicities. Regulatory Toxicology and Pharmacology 54:1, pages 43-65.
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Krista L. Dobo, R. Scott Obach, Debra Luffer-Atlas & Joel P. Bercu. (2009) A Strategy for the Risk Assessment of Human Genotoxic Metabolites. Chemical Research in Toxicology 22:2, pages 348-356.
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LG Valerio. (2008) Tools for evidence-based toxicology: computational-based strategies as a viable modality for decision support in chemical safety evaluation and risk assessment. Human & Experimental Toxicology 27:10, pages 757-760.
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