Use of Structure Activity Relationship (SAR) Evaluation as a Critical Tool in the Evaluation of the Genotoxic Potential of Impurities

[1]  D. Kirkland,et al.  Interpretation of the biological relevance of genotoxicity test results: the importance of thresholds. , 2000, Mutation research.

[2]  G. Klopman Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules , 1985 .

[3]  J. Kazius,et al.  Derivation and validation of toxicophores for mutagenicity prediction. , 2005, Journal of medicinal chemistry.

[4]  Naomi L Kruhlak,et al.  Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling. , 2004, Current drug discovery technologies.

[5]  R Benigni,et al.  Quantitative structure-based modeling applied to characterization and prediction of chemical toxicity. , 1998, Methods.

[6]  Lemont B. Kier,et al.  The electrotopological state: structure information at the atomic level for molecular graphs , 1991, J. Chem. Inf. Comput. Sci..

[7]  John C. Dearden,et al.  In silico prediction of drug toxicity , 2003, J. Comput. Aided Mol. Des..

[8]  G. Klopman,et al.  Searching for an Enhanced Predictive Tool for Mutagenicity , 2004, SAR and QSAR in environmental research.

[9]  Carol A Marchant,et al.  In Silico Tools for Sharing Data and Knowledge on Toxicity and Metabolism: Derek for Windows, Meteor, and Vitic , 2008, Toxicology mechanisms and methods.

[10]  J. Ashby Fundamental structural alerts to potential carcinogenicity or noncarcinogenicity. , 1985, Environmental mutagenesis.

[11]  Nigel Greene,et al.  The application of structure-based assessment to support safety and chemistry diligence to manage genotoxic impurities in active pharmaceutical ingredients during drug development. , 2006, Regulatory toxicology and pharmacology : RTP.

[12]  Romualdo Benigni,et al.  Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens , 2003 .

[13]  D. Sanderson,et al.  Computer Prediction of Possible Toxic Action from Chemical Structure; The DEREK System , 1991, Human & experimental toxicology.

[14]  P N Judson,et al.  Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR. , 1999, SAR and QSAR in environmental research.

[15]  J E Ridings,et al.  Computer prediction of possible toxic action from chemical structure: an update on the DEREK system. , 1996, Toxicology.

[16]  Gilles Klopman,et al.  Computer simulation of physical-chemical properties of organic molecules. 1. Molecular system identification , 1981, J. Chem. Inf. Comput. Sci..

[17]  Nigel Greene,et al.  Computer systems for the prediction of toxicity: an update. , 2002, Advanced drug delivery reviews.

[18]  R. Tennant,et al.  Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP. , 1991, Mutation research.

[19]  R Benigni,et al.  Understanding Genetic Toxicity Through Data Mining: The Process of Building Knowledge by Integrating Multiple Genetic Toxicity Databases , 2008, Toxicology mechanisms and methods.

[20]  N. Kruhlak,et al.  An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: I. Identification of carcinogens using surrogate endpoints. , 2006, Regulatory toxicology and pharmacology : RTP.

[21]  R. Tennant,et al.  Chemical structure, Salmonella mutagenicity and extent of carcinogenicity as indicators of genotoxic carcinogenesis among 222 chemicals tested in rodents by the U.S. NCI/NTP. , 1988, Mutation research.

[22]  J. Contrera,et al.  A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced MCASE QSAR-ES software. , 1998, Regulatory toxicology and pharmacology : RTP.

[23]  R. Tennant,et al.  Classification according to chemical structure, mutagenicity to Salmonella and level of carcinogenicity of a further 39 chemicals tested for carcinogenicity by the U.S. National Toxicology Program. , 1991, Mutation research.

[24]  Ronald D Snyder,et al.  An update on the genotoxicity and carcinogenicity of marketed pharmaceuticals with reference to in silico predictivity , 2009, Environmental and molecular mutagenesis.

[25]  M. C. Newman,et al.  The practice of structure activity relationships (SAR) in toxicology. , 2000, Toxicological sciences : an official journal of the Society of Toxicology.

[26]  R D Combes,et al.  Using DEREK to predict the activity of some carcinogens/mutagens found in foods. , 1995, Toxicology in vitro : an international journal published in association with BIBRA.

[27]  Andreas Hartmann,et al.  Towards the creation of an international toxicology information centre. , 2005, Toxicology.

[28]  G. Klopman MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program , 1992 .

[29]  L. Kier Shape Indexes of Orders One and Three from Molecular Graphs , 1986 .