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Items: 1 to 20 of 129

1.

Informing mechanistic toxicology with computational molecular models.

Goldsmith MR, Peterson SD, Chang DT, Transue TR, Tornero-Velez R, Tan YM, Dary CC.

Methods Mol Biol. 2012;929:139-65.

PMID:
23007429
2.

Accessing, using, and creating chemical property databases for computational toxicology modeling.

Williams AJ, Ekins S, Spjuth O, Willighagen EL.

Methods Mol Biol. 2012;929:221-41.

PMID:
23007432
3.

Testing computational toxicology models with phytochemicals.

Valerio LG Jr, Arvidson KB, Busta E, Minnier BL, Kruhlak NL, Benz RD.

Mol Nutr Food Res. 2010 Feb;54(2):186-94. doi: 10.1002/mnfr.200900259.

PMID:
20024931
4.

Computational toxicology: an overview of the sources of data and of modelling methods.

Nigsch F, Macaluso NJ, Mitchell JB, Zmuidinavicius D.

Expert Opin Drug Metab Toxicol. 2009 Jan;5(1):1-14. doi: 10.1517/17425250802660467 . Review.

PMID:
19236225
5.

In silico approaches to mechanistic and predictive toxicology: an introduction to bioinformatics for toxicologists.

Fielden MR, Matthews JB, Fertuck KC, Halgren RG, Zacharewski TR.

Crit Rev Toxicol. 2002 Mar;32(2):67-112. Review.

PMID:
11951993
6.

Computational toxicology: application in environmental chemicals.

Tan YM, Conolly R, Chang DT, Tornero-Velez R, Goldsmith MR, Peterson SD, Dary CC.

Methods Mol Biol. 2012;929:9-19.

PMID:
23007424
7.

Substance-tailored testing strategies in toxicology: an in silico methodology based on QSAR modeling of toxicological thresholds and Monte Carlo simulations of toxicological testing.

Péry AR, Desmots S, Mombelli E.

Regul Toxicol Pharmacol. 2010 Feb;56(1):82-92. doi: 10.1016/j.yrtph.2009.09.009. Epub 2009 Sep 17.

8.

Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling.

Valerio LG Jr, Arvidson KB, Chanderbhan RF, Contrera JF.

Toxicol Appl Pharmacol. 2007 Jul 1;222(1):1-16. Epub 2007 Mar 24.

PMID:
17482223
9.

Chemoinformatics and chemical genomics: potential utility of in silico methods.

Valerio LG Jr, Choudhuri S.

J Appl Toxicol. 2012 Nov;32(11):880-9. doi: 10.1002/jat.2804. Epub 2012 Aug 10. Review.

PMID:
22886396
10.

Computational toxicology approaches at the US Food and Drug Administration.

Yang C, Valerio LG Jr, Arvidson KB.

Altern Lab Anim. 2009 Nov;37(5):523-31. Review.

PMID:
20017581
11.

A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity.

Schultz TW, Carlson RE, Cronin MT, Hermens JL, Johnson R, O'Brien PJ, Roberts DW, Siraki A, Wallace KB, Veith GD.

SAR QSAR Environ Res. 2006 Aug;17(4):413-28.

PMID:
16920662
12.

Computational toxicology as implemented by the U.S. EPA: providing high throughput decision support tools for screening and assessing chemical exposure, hazard and risk.

Kavlock R, Dix D.

J Toxicol Environ Health B Crit Rev. 2010 Feb;13(2-4):197-217. doi: 10.1080/10937404.2010.483935.

PMID:
20574897
13.

In silico toxicology for the pharmaceutical sciences.

Valerio LG Jr.

Toxicol Appl Pharmacol. 2009 Dec 15;241(3):356-70. doi: 10.1016/j.taap.2009.08.022. Epub 2009 Aug 28. Review.

PMID:
19716836
14.

Toxicity study of allelochemical-like pesticides by a combination of 3D-QSAR, docking, Local Binding Energy (LBE) and GRID approaches.

Fratev F, Lo Piparo E, Benfenati E, Mihaylova E.

SAR QSAR Environ Res. 2007 Oct-Dec;18(7-8):675-92.

PMID:
18038367
15.

A combination of 3D-QSAR, docking, local-binding energy (LBE) and GRID study of the species differences in the carcinogenicity of benzene derivatives chemicals.

Fratev F, Benfenati E.

J Mol Graph Model. 2008 Sep;27(2):147-60. doi: 10.1016/j.jmgm.2008.04.004. Epub 2008 Apr 10.

PMID:
18495507
16.

Systematic generation of chemical structures for rational drug design based on QSAR models.

Funatsu K, Miyao T, Arakawa M.

Curr Comput Aided Drug Des. 2011 Mar;7(1):1-9. Review.

PMID:
20550510
17.

Computational toxicology in drug development.

Muster W, Breidenbach A, Fischer H, Kirchner S, Müller L, Pähler A.

Drug Discov Today. 2008 Apr;13(7-8):303-10. doi: 10.1016/j.drudis.2007.12.007. Epub 2008 Feb 20. Review.

PMID:
18405842
19.

Public databases supporting computational toxicology.

Judson R.

J Toxicol Environ Health B Crit Rev. 2010 Feb;13(2-4):218-31. doi: 10.1080/10937404.2010.483937. Review.

PMID:
20574898
20.

A structural feature-based computational approach for toxicology predictions.

Valerio LG, Yang C, Arvidson KB, Kruhlak NL.

Expert Opin Drug Metab Toxicol. 2010 Apr;6(4):505-18. doi: 10.1517/17425250903499286. Review.

PMID:
20074001

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