QSARs for Individual Classes of Chemical Mutagens and Carcinogens

[1]  K Tuppurainen,et al.  Frontier orbital energies, hydrophobicity and steric factors as physical QSAR descriptors of molecular mutagenicity. A review with a case study: MX compounds. , 1999, Chemosphere.

[2]  A. Debnath,et al.  Mechanistic interpretation of the genotoxicity of nitrofurans (antibacterial agents) using quantitative structure-activity relationships and comparative molecular field analysis. , 1993, Journal of medicinal chemistry.

[3]  S Wold,et al.  Carcinogenicity of polycyclic aromatic hydrocarbons studied by SIMCA pattern recognition. , 1978, Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry.

[4]  C. Mercier,et al.  Mutagenicity of nitro- and amino-substituted carbazoles in Salmonella typhimurium. II. Ortho-aminonitro derivatives of 9H-carbazole. , 1995, Mutation research.

[5]  A. Debnath,et al.  Mutagenicity of dimethyl heteroaromatic triazenes in the Ames test: the role of hydrophobicity and electronic effects. , 1989, Molecular pharmacology.

[6]  David Robert,et al.  Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity , 2001, J. Comput. Aided Mol. Des..

[7]  N. Shirai,et al.  Studies on chemical carcinogens. XXI. Quantitative structure-mutagenicity relationship among substituted styrene oxides. , 1982, Chemical & pharmaceutical bulletin.

[8]  R Benigni,et al.  Quantitative structure-activity relationship models correctly predict the toxic and aneuploidizing properties of six halogenated methanes in Aspergillus nidulans. , 1993, Mutagenesis.

[9]  P. K. Chakraborty,et al.  Quantitative structure-activity relationships for the mutagenicity of propylene oxides with Salmonella. , 1993, Mutation research.

[10]  E. Estrada Structure-mutagenicity relationships in 2-furylethylene derivatives. A molecular orbital study of the role of nitro groups. , 1998, Mutation research.

[11]  L D Claxton,et al.  Computer-assisted structure-activity relationships of nitrogenous cyclic compounds tested in salmonella assays for mutagenicity. , 1987, Mutation research.

[12]  S. Miertus,et al.  Theoretical QSAR study on carcinogenic potency of N-nitrosamines. , 1988, Neoplasma.

[13]  L Zhang,et al.  The structure-activity relationship of skin carcinogenicity of aromatic hydrocarbons and heterocycles. , 1992, Chemico-biological interactions.

[14]  Giuseppina C. Gini,et al.  Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network , 1999, J. Chem. Inf. Comput. Sci..

[15]  A. Debnath,et al.  Quantitative structure‐activity relationship investigation of the role of hydrophobicity in regulating mutagenicity in the Ames test: 2. Mutagenicity of aromatic and heteroaromatic nitro compounds in Salmonella typhimurium TA100 , 1992, Environmental and molecular mutagenesis.

[16]  L. Pedersen,et al.  An Ab initio study of the relationship between nitroarene mutagenicity and electron affinity. , 1986, Molecular pharmacology.

[17]  A. Poso,et al.  An empirical and theoretical study on mechanisms of mutagenic activity of hydrazine compounds. , 1995, Mutation research.

[18]  A. Debnath,et al.  structure‐activity relationship of genotoxic polycyclic aromatic nitro compounds: Further evidence for the importance of hydrophobicity and molecular orbital energies in genetic toxicity , 1992, Environmental and molecular mutagenesis.

[19]  A M Richard,et al.  A CASE-SAR analysis of polycyclic aromatic hydrocarbon carcinogenicity. , 1990, Mutation research.

[20]  C. Hansch,et al.  QSAR treatment of multiple toxicities: the mutagenicity and cytotoxicity of quinolines. , 1997, Mutation research.

[21]  Ashutosh Kumar Singh Development of Quantitative Structure-Activity Relationship (QSAR) Models for Predicting Risk of Exposure from Carcinogens in Animals , 2001, Cancer investigation.

[22]  H S Rosenkranz,et al.  Structural basis of the mutagenicity of phenylazoaniline dyes. , 1989, Mutation research.

[23]  D. Lewis,et al.  The genotoxicity of benzanthracenes: a quantitative structure-activity study. , 1995, Mutation research.

[24]  A. Debnath,et al.  Mutagenicity of quinolines in Salmonella typhimurium TA100. A QSAR study based on hydrophobicity and molecular orbital determinants. , 1992, Mutation research.

[25]  K. Tuppurainen,et al.  On the mutagenicity of MX compounds. , 1993, Mutation research.

[26]  Svante Wold,et al.  An assessment of the carcinogenicity of N-nitroso compounds by the SIMCA method of pattern recognition , 1981, J. Chem. Inf. Comput. Sci..

[27]  H S Rosenkranz,et al.  The structural basis of the genotoxicity of nitroarenofurans and related compounds. , 1994, Mutation research.

[28]  Marjan Vracko,et al.  A Study of Structure-Carcinogenic Potency Relationship with Artificial Neural Networks. The Using of Descriptors Related to Geometrical and Electronic Structures , 1997, J. Chem. Inf. Comput. Sci..

[29]  A. Debnath,et al.  LUMO Energies and hydrophobicity as determinants of mutagenicity by nitroaromatic compounds in Salmonella typhimurium , 1990, Environmental and molecular mutagenesis.

[30]  Didier Villemin,et al.  Predicting Carcinogenicity of Polycyclic Aromatic Hydrocarbons from Back-Propagation Neural Network , 1994, Journal of chemical information and computer sciences.

[31]  K Tuppurainen,et al.  About the mutagenicity of chlorine-substituted furanones and halopropenals. A QSAR study using molecular orbital indices. , 1991, Mutation research.

[32]  A. Debnath,et al.  Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity. , 1991, Journal of medicinal chemistry.

[33]  J. Campbell,et al.  Mutagenicity of electrophilic N-acyloxy-N-alkoxyamides. , 2001, Mutation research.

[34]  A. Lacassagne,et al.  The relation between carcinogenic activity and the physical and chemical properties of angular benzacridines. , 1956, Advances in cancer research.

[35]  M Paolini,et al.  Structure-activity relationship of nitroimidazo (2,1-b) thiazoles in the Salmonella mutagenicity assay. , 1986, Archives of toxicology. Supplement. = Archiv fur Toxikologie. Supplement.

[36]  M. Kirsch‐Volders,et al.  In vitro mutagenicity and genotoxicity study of a number of short-chain chlorinated hydrocarbons using the micronucleus test and the alkaline single cell gel electrophoresis technique (Comet assay) in human lymphocytes: a structure-activity relationship (QSAR) analysis of the genotoxic and cytotoxic , 1998, Mutagenesis.