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Expert Opinion on Drug Metabolism & Toxicology Volume 6, 2010 - Issue 4
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Technology Evaluation

A structural feature-based computational approach for toxicology predictions

Luis G Valerio Jr Informatics and Computational Safety Analysis Staff, Science and Research Staff, US Food and Drug Administration, Center for Drug Evaluation and Research, Office of Pharmaceutical Science, 10903 New Hampshire Avenue, Silver Spring, MD 20993-0002, USA +1 301 796 0208; +1 301 796 9997; [email protected]
,
Chihae Yang US Food and Drug Administration, Center for Food Safety and Applied Nutrition, Division of Food Contact Notifications, Office of Food Additive Safety, HFS-275, 5100 Paint Branch Parkway, College Park, MD 20740, USA
,
Kirk B Arvidson US Food and Drug Administration, Center for Food Safety and Applied Nutrition, Division of Food Contact Notifications, Office of Food Additive Safety, HFS-275, 5100 Paint Branch Parkway, College Park, MD 20740, USA
&
Naomi L Kruhlak Informatics and Computational Safety Analysis Staff, Science and Research Staff, US Food and Drug Administration, Center for Drug Evaluation and Research, Office of Pharmaceutical Science, 10903 New Hampshire Avenue, Silver Spring, MD 20993-0002, USA +1 301 796 0208; +1 301 796 9997; [email protected]
Pages 505-518 | Published online: 14 Jan 2010

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E. Goya-Jorge, T.Q. Doan, M.L. Scippo, M. Muller, R.M. Giner, S.J. Barigye & R. Gozalbes. (2020) Elucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective. SAR and QSAR in Environmental Research 31:3, pages 209-226.
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Davide Ballabio, Fabrizio Biganzoli, Roberto Todeschini & Viviana Consonni. (2017) Qualitative consensus of QSAR ready biodegradability predictions. Toxicological & Environmental Chemistry 99:7-8, pages 1193-1216.
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Min-Hyung Cho, Jin-Su Song, Hie-Joon Kim, Sung-Gyoo Park & Guhung Jung. (2013) Structure-based design and biochemical evaluation of sulfanilamide derivatives as hepatitis B virus capsid assembly inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry 28:5, pages 916-925.
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Luis G Valerio$suffix/text()$suffix/text(), Suchitra Balakrishnan, Monica L Fiszman, Devi Kozeli, Mike Li, Sarvin Moghaddam & Nakissa Sadrieh. (2013) Development of cardiac safety translational tools for QT prolongation and torsade de pointes. Expert Opinion on Drug Metabolism & Toxicology 9:7, pages 801-815.
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Luis G Valerio$suffix/text()$suffix/text(). (2012) Application of advanced in silico methods for predictive modeling and information integration. Expert Opinion on Drug Metabolism & Toxicology 8:4, pages 395-398.
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Russell T Naven, Shirley Louise-May & Nigel Greene. (2010) The computational prediction of genotoxicity. Expert Opinion on Drug Metabolism & Toxicology 6:7, pages 797-807.
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Luis G Valerio$suffix/text()$suffix/text(). (2010) Computational science in drug metabolism and toxicology. Expert Opinion on Drug Metabolism & Toxicology 6:7, pages 781-784.
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Articles from other publishers (21)

Nikolai G. Nikolov, Ana C.V.E. Nissen & Eva B. Wedebye. (2023) A method for in vitro data and structure curation to optimize for QSAR modelling of minimum absolute potency levels and a comparative use case. Environmental Toxicology and Pharmacology 98, pages 104069.
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Johanna Krebs & Maureen McKeague. (2020) Green Toxicology: Connecting Green Chemistry and Modern Toxicology. Chemical Research in Toxicology 33:12, pages 2919-2931.
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K.K. Chinen, K. Klimenko, C. Taxvig, N.G. Nikolov & E.B. Wedebye. (2020) QSAR modeling of different minimum potency levels for in vitro human CAR activation and inhibition and screening of 80,086 REACH and 54,971 U.S. substances. Computational Toxicology 14, pages 100121.
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Yang Liu, Hua Gao & Yudong D. He. (2020) A compound attributes-based predictive model for drug induced liver injury in humans. PLOS ONE 15:4, pages e0231252.
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Kyrylo Klimenko, Sine A. Rosenberg, Marianne Dybdahl, Eva B. Wedebye & Nikolai G. Nikolov. (2019) QSAR modelling of a large imbalanced aryl hydrocarbon activation dataset by rational and random sampling and screening of 80,086 REACH pre-registered and/or registered substances. PLOS ONE 14:3, pages e0213848.
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S.A. Rosenberg, E.D. Watt, R.S. Judson, S.O. Simmons, K. Paul Friedman, M. Dybdahl, N.G. Nikolov & E.B. Wedebye. (2017) QSAR models for thyroperoxidase inhibition and screening of U.S. and EU chemical inventories. Computational Toxicology 4, pages 11-21.
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S.A. Rosenberg, M. Xia, R. Huang, N.G. Nikolov, E.B. Wedebye & M. Dybdahl. (2017) QSAR development and profiling of 72,524 REACH substances for PXR activation and CYP3A4 induction. Computational Toxicology 1, pages 39-48.
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Shiuan Chen, Jui-Hua Hsieh, Ruili Huang, Srilatha Sakamuru, Li-Yu Hsin, Menghang Xia, Keith R. Shockley, Scott Auerbach, Noriko Kanaya, Hannah Lu, Daniel Svoboda, Kristine L. Witt, B. Alex Merrick, Christina T. Teng & Raymond R. Tice. (2015) Cell-Based High-Throughput Screening for Aromatase Inhibitors in the Tox21 10K Library. Toxicological Sciences 147:2, pages 446-457.
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Jui-Hua Hsieh, Alexander Sedykh, Ruili Huang, Menghang Xia & Raymond R. Tice. (2015) A Data Analysis Pipeline Accounting for Artifacts in Tox21 Quantitative High-Throughput Screening Assays. SLAS Discovery 20:7, pages 887-897.
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Robert Jolly, Kausar Begam Riaz Ahmed, Craig Zwickl, Ian Watson & Vijay Gombar. (2015) An evaluation of in-house and off-the-shelf in silico models: Implications on guidance for mutagenicity assessment. Regulatory Toxicology and Pharmacology 71:3, pages 388-397.
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Nikolai G. Nikolov, Marianne Dybdahl, Svava Ó. Jónsdóttir & Eva B. Wedebye. (2014) hERG blocking potential of acids and zwitterions characterized by three thresholds for acidity, size and reactivity. Bioorganic & Medicinal Chemistry 22:21, pages 6004-6013.
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Alexander Amberg, Andreas Czich & Véronique Thybaud. 2014. Pharmaceutical Industry Practices on Genotoxic Impurities. Pharmaceutical Industry Practices on Genotoxic Impurities 191 208 .
Terry Kenakin & Michael Williams. (2014) Defining and characterizing drug/compound function. Biochemical Pharmacology 87:1, pages 40-63.
Crossref
Luis G. ValerioJr.Jr.. 2013. Computational Toxicology. Computational Toxicology 85 112 .
Alexander Amberg. 2013. Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays. Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays 1273 1296 .
Luis G. ValerioJr.Jr.. 2013. Computational Toxicology. Computational Toxicology 341 354 .
Eugene Myshkin, Richard Brennan, Tatiana Khasanova, Tatiana Sitnik, Tatiana Serebriyskaya, Elena Litvinova, Alexey Guryanov, Yuri Nikolsky, Tatiana Nikolskaya & Svetlana Bureeva. (2012) Prediction of Organ Toxicity Endpoints by QSAR Modeling Based on Precise Chemical-Histopathology Annotations. Chemical Biology & Drug Design 80:3, pages 406-416.
Crossref
Luis G. Valerio,Jr.Jr. & Kevin P. Cross. (2012) Characterization and validation of an in silico toxicology model to predict the mutagenic potential of drug impurities*. Toxicology and Applied Pharmacology 260:3, pages 209-221.
Crossref
Luis G ValerioJrJr. (2011) In silicotoxicology models and databases as FDA Critical Path Initiative toolkits. Human Genomics 5:3.
Crossref
Lidia V. Kulemina & David A. Ostrov. (2011) Prediction of Off-Target Effects on Angiotensin-Converting Enzyme 2. SLAS Discovery 16:8, pages 878-885.
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Yun-Jan Wang, Jinhui Dou, Kevin P. Cross & Luis G. ValerioJr.Jr.. (2011) Computational analysis for hepatic safety signals of constituents present in botanical extracts widely used by women in the United States for treatment of menopausal symptoms. Regulatory Toxicology and Pharmacology 59:1, pages 111-124.
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