Computer‐Assisted methods in the evaluation of chemical toxicity
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[1] B. Pullman,et al. Electronic structure and carcinogenic activity of aromatic molecules; new developments. , 1955, Advances in cancer research.
[2] A. Conney,et al. Induction of microsomal enzyme synthesis by polycyclic aromatic hydrocarbons of different molecular sizes. , 1961, The Journal of biological chemistry.
[3] M. Argus,et al. Molecular geometry and carcinogenic activity of aromatic compounds. New perspectives. , 1968, Advances in cancer research.
[4] Molecular orbital calculations on coumarins and the induction of drug-metabolizing enzymes. , 1971, Journal of medicinal chemistry.
[5] J. Topliss,et al. Chance correlations in structure-activity studies using multiple regression analysis , 1972 .
[6] G. Loew,et al. Letter: Electronic structure and electric field gradients in oxyhemoglobin and -cytochrome P-450 model compounds. , 1975, Journal of the American Chemical Society.
[7] J. Tipker,et al. Use of linear free energy related and other parameters in the study of fungicidal selectivity , 1976 .
[8] Calculated properties of arene oxides of biological interest. 1. Molecular orbital examination of simple models. , 1978, Journal of medicinal chemistry.
[9] J. Ferrell,et al. Quantum chemical studies of polycyclic aromatic hydrocarbons and their metabolites: correlations to carcinogenicity. , 1979, Chemico-biological interactions.
[10] A relationship between repression of dimethylnitrosamine-demethylase by polycyclic aromatic hydrocarbons and their shape. , 1979, Biochemical pharmacology.
[11] B. Pullman. Recent developments on the mechanism of chemical carcinogenesis by aromatic hydrocarbons , 1979 .
[12] A. Hopfinger,et al. MINDO/3 calculations of the conformation and carcinogenicity of epoxy-metabolites of aromatic hydrocarbons: 7,8-dihydroxy-9,10-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene. , 1979, Journal of theoretical biology.
[13] P. Jurs,et al. Computer assisted structure-activity studies of chemical carcinogens. An N-nitroso compound data set. , 1979, Journal of medicinal chemistry.
[14] P. Jurs,et al. Computer-assisted structure-activity studies of chemical carcinogens. A heterogeneous data set. , 1979, Journal of medicinal chemistry.
[15] J. Ashby,et al. Studies in vitro to discern the structural requirements for carcinogenicity in analogues of the carcinogen 4-dimethylaminoazobenzene (butter yellow). , 1980, Carcinogenesis.
[16] J. Ferrell,et al. Quantum chemical studies of methylbenz[a]anthracenes: metabolism and correlations with carcinogenicity. , 1980, Chemico-biological interactions.
[17] Alexandru T. Balaban,et al. Graph theoretical characterization and computer generation of certain carcinogenic benzenoid hydrocarbons and identification of bay regions , 1980 .
[18] P. Jurs,et al. Computer-assisted structure-activity studies of chemical carcinogens: a polycyclic aromatic hydrocarbon data set. , 1980, Toxicology and Applied Pharmacology.
[19] Quantum Chemical Study on the Cytochrome P-450 catalyzed Hydroxylation of Aromatic Hydrocarbons , 1980 .
[20] B. Testa. Structural and electronic factors influencing the inhibition of aniline hydroxylation by alcohols and their binding to cytochrome P-450. , 1981, Chemico-biological interactions.
[21] J. Mieyal,et al. The reaction of β-propiolactone with derivatives of adenine and with DNA , 1981 .
[22] P. Jurs,et al. Computer-assisted structure-activity studies of chemical carcinogens. Aromatic amines. , 1981, Journal of medicinal chemistry.
[23] K J Schaper,et al. Quantitative structure-pharmacokinetic relationships and drug design. , 1981, Pharmacology & therapeutics.
[24] P. Jurs,et al. Computer-assisted studies of structure-activity relationships of N-nitroso compounds using pattern recognition. , 1982, Journal of medicinal chemistry.
[25] H. Goff,et al. Chemicals, cancer, and cytochrome P-450 , 1982 .
[26] J M Burridge,et al. Computer graphics in drug design: molecular modeling of thyroid hormone-prealbumin interactions. , 1982, Journal of medicinal chemistry.
[27] Molecular orbital studies of epoxide stability of carcinogenic polycyclic aromatic hydrocarbon diol epoxides. , 1982, Molecular pharmacology.
[28] D R Henry,et al. Structure-antitumor activity relationships of 9-anilinoacridines using pattern recognition. , 1982, Journal of medicinal chemistry.
[29] D. B. Boyd. Quantum Mechanics in Drug Design: Methods and Applications , 1983 .
[30] G. Loew,et al. Metabolism and relative carcinogenic potency of chloroethylenes: a quantum chemical structure-activity study. , 1983, Chemico-biological interactions.
[31] M. Rossi. Structural studies of metyrapone: a potent inhibitor of cytochrome P-450. , 1983, Journal of medicinal chemistry.
[32] Terry R. Stouch,et al. Computer-assisted studies of molecular structure and carcinogenic activity. , 1983, Fundamental and applied toxicology : official journal of the Society of Toxicology.
[33] Peter C. Jurs,et al. Computer Assisted Studies of Structure-Activity Relations Using Pattern Recognition , 1983 .
[34] A. Hopfinger,et al. Intrinsic mutagenicity of polycyclic aromatic hydrocarbons: A quantitative structure activity study based upon molecular shape analysis , 1983 .
[36] David Bawden,et al. Quantitative structure‐activity relationship studies of acute toxicity (LD50) in a large series of herbicidal benzimidazoles , 1984 .
[37] S. Stasiewicz,et al. Chemicals showing no evidence of carcinogenicity in long-term, two-species rodent studies: the need for short-term test data. , 1984, Environmental mutagenesis.
[39] Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N‐nitrosamines. I. The nitrosation of amines , 1984 .
[40] P. Politzer,et al. Relationships between the electrostatic potential, epoxide hydrase inhibition and carcinogenicity for some hydrocarbon and halogenated hydrocarbon epoxides. , 1984, Carcinogenesis.
[41] F. Guengerich,et al. Chemical mechanisms of catalysis by cytochromes P-450: a unified view , 1984 .
[42] MINDO/3 calculations of carcinogen activities of polycyclic hydrocarbons. , 1985 .
[43] G Klopman,et al. Predicting toxicity through a computer automated structure evaluation program. , 1985, Environmental health perspectives.
[44] Quantitative structure-activity relationships for the reaction of hydrated electrons with heme proteins , 1985 .
[45] Lee G. Pedersen,et al. PCB and Related Compound Binding to the Ah Receptor(s) Theoretical Model Based on Molecular Parameters and Molecular Mechanics , 1985 .
[46] D. Nebert,et al. Cytochrome P450 gene expression and regulation , 1985 .
[47] G Klopman,et al. Use of the Computer Automated Structure Evaluation program in determining quantitative structure-activity relationships within hallucinogenic phenylalkylamines. , 1985, Journal of theoretical biology.
[48] T. Fujita,et al. Effects of structure on binding to the 2,3,7,8-TCDD receptor protein and AHH induction--halogenated biphenyls. , 1985, Environmental health perspectives.
[49] Terry R. Stouch,et al. Computer-assisted studies of molecular structure biological activity relationships , 1985, J. Chem. Inf. Comput. Sci..
[50] A. Goldblum,et al. Quantum chemical studies of model cytochrome P450 oxidations of amines. 1. MNDO pathways for alkylamine reactions with singlet and triplet oxygen , 1985 .
[51] L. Szentpály. The MCS-model of chemical initiation of cancer. , 1987, Progress in clinical and biological research.
[52] K. Chae,et al. 2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD) as a potent and persistent thyroxine agonist: a mechanistic model for toxicity based on molecular reactivity. , 1985, Environmental health perspectives.
[53] C. Blake,et al. Molecular interactions of toxic chlorinated dibenzo-p-dioxins and dibenzofurans with thyroxine binding prealbumin. , 1985, Journal of medicinal chemistry.
[54] W. Trager,et al. Cytochrome P450 mediated aromatic oxidation: a theoretical study , 1985 .
[55] R. Lenox,et al. Alpha 2-adrenergic receptor-mediated regulation of adenylate cyclase in the intact human platelet. Evidence for a receptor reserve. , 1985, Molecular pharmacology.
[56] E. Mcconnell,et al. Structure-induction versus structure-toxicity relationships for polychlorinated biphenyls and related aromatic hydrocarbons. , 1985, Environmental health perspectives.
[57] C. Reynolds,et al. Ab-initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part IV. Decomposition of the α-hydroxynitrosamine , 1986 .
[58] K. Koehler,et al. Analysis of the phorbol ester pharmacophore on protein kinase C as a guide to the rational design of new classes of analogs. , 1986, Proceedings of the National Academy of Sciences of the United States of America.
[59] C. Reynolds,et al. A theoretical study of N-nitrosamine metabolites: Possible alkylating species in carcinogenesis by N,N'-dimethyl nitrosamine , 1986 .
[60] D. Lewis,et al. Molecular dimensions of the substrate binding site of cytochrome P-448. , 1986, Biochemical pharmacology.
[61] L. Pedersen,et al. An Ab initio study of the relationship between nitroarene mutagenicity and electron affinity. , 1986, Molecular pharmacology.
[62] H. Rosenkranz,et al. Structure-activity relationships (SARs) among mutagens and carcinogens: a review. , 1986, Environmental mutagenesis.
[63] L. Pedersen,et al. Biological activity of polychlorinated biphenyls related to conformational structure. , 1986, The Biochemical journal.
[64] D. F. Lewis. Physical methods in the study of the active site geometry of cytochromes P-450. , 1986, Drug metabolism reviews.
[65] David Lewis. MINDO/3: a review of the literature , 1986 .
[66] A theoretical study of the binding of polychlorinated biphenyls (PCBs), dibenzodioxins, and dibenzofuran to human plasma prealbumin. , 1986, Journal of medicinal chemistry.
[67] C. Blake,et al. Structurally specific binding of halogenated biphenyls to thyroxine transport protein. , 1986, Journal of medicinal chemistry.
[68] R. Liskamp,et al. Computer-assisted molecular modeling of tumor promoters: rationale for the activity of phorbol esters, teleocidin B, and aplysiatoxin. , 1986, Proceedings of the National Academy of Sciences of the United States of America.
[69] D J Gans,et al. Cluster significance analysis contrasted with three other quantitative structure-activity relationship methods. , 1987, Journal of medicinal chemistry.
[70] C. Ioannides,et al. Structural requirements for substrates of cytochromes P-450 and P-448. , 1987, Chemico-biological interactions.
[71] Lee G. Pedersen,et al. Polychlorinated dibenzofuran (PCDF) binding to the Ah receptor(s) and associated enzyme induction. Theoretical model based on molecular parameters , 1987 .
[72] K Enslein,et al. A Structure-Activity Prediction Model of Carcinogenicity Based on Nci/Ntp Assays and Food Additives , 1987, Toxicology and industrial health.
[73] J. G. Vinter,et al. Strategic approaches to drug design. I. An integrated software framework for molecular modelling , 1987, J. Comput. Aided Mol. Des..
[74] J. Corbett,et al. Failure of short-term in vitro mutagenicity tests to predict the animal carcinogenicity of hair dyes. , 1987, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.
[75] P. Seybold,et al. The peri effect in aromatic hydrocarbon carcinogenesis: An empirical force field examination , 1987 .
[76] J. Hermens,et al. Structure-activity relationships in toxicology and ecotoxicology: An assessment. , 1987, Toxicology in vitro : an international journal published in association with BIBRA.
[77] B H Margolin,et al. Prediction of chemical carcinogenicity in rodents from in vitro genetic toxicity assays. , 1987, Science.
[78] D. Lewis,et al. Structure-Activity Relationships for Induction of Peroxisomal Enzyme Activities By Phthalate Monoesters in Primary Rat Hepatocyte Cultures , 1987, Toxicology and industrial health.
[79] S. Gangolli,et al. An evaluation of the decision tree approach for assessing priorities for safety testing of food additives. , 1987, Food additives and contaminants.
[80] D W Nebert,et al. P450 genes: structure, evolution, and regulation. , 1987, Annual review of biochemistry.
[81] J. Murray,et al. A computational study of some isomerization equilibria and their possible relation to vinyl chloride carcinogenicity , 1987 .
[82] Electronic determinants of the anti-inflammatory action of benzoic and salicylic acids. , 1987, Molecular pharmacology.
[83] D. Lewis,et al. Molecular electrostatic potential energies and methylation of DNA bases: a molecular orbital-generated quantitative structure-activity relationship. , 1987, Xenobiotica; the fate of foreign compounds in biological systems.
[84] D. F. Lewis. Molecular orbital calculations and quantitative structure-activity relationships for some polyaromatic hydrocarbons. , 1987, Xenobiotica; the fate of foreign compounds in biological systems.
[85] L. Crombie,et al. Synthesis of the Mammea coumarins. Part 3. The insecticidal coumarins of the mammea E series, mammea D/BB, and a dihydrocoumarin of the mammea C series , 1987 .
[86] C. Ioannides,et al. The cytochromes P-448--a unique family of enzymes involved in chemical toxicity and carcinogenesis. , 1987, Biochemical pharmacology.
[88] G. Bakale,et al. A physico-chemical screening test for chemical carcinogens: the ke test. , 1987, Carcinogenesis.
[89] J K Haseman,et al. Species correlation in long-term carcinogenicity studies. , 1987, Cancer letters.
[90] D. Nelson,et al. Evolution of cytochrome P-450 proteins. , 1987, Molecular biology and evolution.
[91] D. F. Lewis. Quantitative structure-activity relationships in a series of alcohols exhibiting inhibition of cytochrome P-450-mediated aniline hydroxylation. , 1987, Chemico-biological interactions.
[92] M. Rossi,et al. Defining the active site of cytochrome P-450: the crystal and molecular structure of an inhibitor, SKF-525A. , 1987, Carcinogenesis.
[93] Electrostatic potentials of tumour promoters , 1987 .
[94] G Klopman,et al. Computer-automated structure evaluation of antileukemic 9-anilinoacridines. , 1987, Molecular pharmacology.
[95] Chemical toxicity, cytochromes P-450, and computer graphics , 1987 .
[96] F. K. Ennever,et al. The predictivity of animal bioassays and short-term genotoxicity tests for carcinogenicity and non-carcinogenicity to humans. , 1987, Mutagenesis.
[97] An Ab initio calculation of the acid-catalysed hydrolysis of N-nitrosoamines. A hypothesis on the rate-determining step , 1987 .
[98] Molecular complexes of thyroid hormone tyrosyl rings with aromatic donors. Possible relationship to receptor protein interactions. , 1988, Journal of medicinal chemistry.
[99] C. Ioannides,et al. Metabolic Activation of Carcinogens and Toxic Chemicals , 1988, Human toxicology.
[100] J. Stewart,et al. Numerical sensitivity of trajectories across conformational energy hypersurfaces from geometry optimized molecular orbital calculations: AM1, MNDO, and MINDO/3 , 1988 .
[101] F. Guengerich. Roles of cytochrome P-450 enzymes in chemical carcinogenesis and cancer chemotherapy. , 1988, Cancer research.
[102] F. Gonzalez,et al. The molecular biology of cytochrome P450s. , 1988, Pharmacological reviews.
[103] R D Cramer,et al. Three-dimensional structure-activity relationships. , 1988, Trends in pharmacological sciences.
[104] W J Dunn,et al. QSAR approaches to predicting toxicity. , 1988, Toxicology letters.
[105] Structure-Activity Relationships for Hepatic Peroxisome Proliferation , 1988 .
[106] Moscow Subversive Chic , 1989 .
[107] J M Frazier,et al. Alternatives to animals in toxicity testing. , 1989, Scientific American.
[108] C. Ioannides,et al. Prediction of chemical carcinogenicity from molecular and electronic structures: a comparison of MINDO/3 and CNDO/2 molecular orbital methods. , 1989, Toxicology letters.
[109] R Benigni,et al. Structure-activity studies of chemical carcinogens: use of an electrophilic reactivity parameter in a new QSAR model. , 1989, Carcinogenesis.
[110] Robert L. Lifnick. Hans Horst Meyer and the lipoid theory of narcosis. , 1989 .
[111] L P Brown,et al. Teratogenicity of phenylhydantoins in an in vitro system: molecular orbital-generated quantitative structure-toxicity relationships. , 1989, Xenobiotica; the fate of foreign compounds in biological systems.
[112] M. J. Coon,et al. The P450 superfamily: updated listing of all genes and recommended nomenclature for the chromosomal loci. , 1989, DNA.
[113] E Novellino,et al. Toward a quantitative comparative toxicology of organic compounds. , 1989, Critical reviews in toxicology.
[114] J. Whitlock,et al. The control of cytochrome P-450 gene expression by dioxin. , 1989, Trends in pharmacological sciences.
[115] C. Ioannides,et al. The cytochrome P450 I gene family of microsomal hemoproteins and their role in the metabolic activation of chemicals. , 1990, Drug metabolism reviews.
[116] D. Lewis,et al. A prospective toxicity evaluation (COMPACT) on 40 chemicals currently being tested by the National Toxicology Program. , 1990, Mutagenesis.
[117] C C Travis,et al. Prediction of cancer potency using a battery of mutation and toxicity data. , 1990, Mutagenesis.
[118] C L Alden,et al. Survey of the QSAR and in vitro approaches for developing non-animal methods to supersede the in vivo LD50 test. , 1990, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.
[119] D. Nebert,et al. Evolution of the P450 gene superfamily: animal-plant 'warfare', molecular drive and human genetic differences in drug oxidation. , 1990, Trends in genetics : TIG.
[120] F. Rippmann. Hydrophobicity and Tumor Promoting Activity of Phorbol Esters , 1990 .
[121] B. Ames,et al. Chemical carcinogenesis: too many rodent carcinogens. , 1990, Proceedings of the National Academy of Sciences of the United States of America.
[122] C. Ioannides,et al. A retrospective study of the molecular toxicology of benoxaprofen. , 1990, Toxicology.
[123] C. Ioannides,et al. Computer modelling and in vitro tests in the safety evaluation of chemicals-Strategic applications. , 1990, Toxicology in vitro : an international journal published in association with BIBRA.
[124] Prediction of carcinogenic potency from toxicological data. , 1990, Mutation research.
[125] F. Guengerich,et al. Mechanisms of cytochrome P‐450 catalysis , 1990, FASEB journal : official publication of the Federation of American Societies for Experimental Biology.
[126] Structure-activity techniques in toxicology , 1990 .
[127] B. Ames,et al. Nature's chemicals and synthetic chemicals: comparative toxicology. , 1990, Proceedings of the National Academy of Sciences of the United States of America.
[128] M. Rogawski,et al. Selectivity in the inhibition of mammalian cytochromes P-450 by chemical agents. , 1990, Pharmacological reviews.
[129] B. Ames,et al. Dietary pesticides (99.99% all natural). , 1990, Proceedings of the National Academy of Sciences of the United States of America.
[130] Gilles Klopman,et al. Computer Automated Structure Evaluation (CASE) of the teratogenicity of retinoids with the aid of a novel geometry index , 1990, J. Comput. Aided Mol. Des..
[131] Martyn G. Ford,et al. Multivariate Techniques for Parameter Selection and Data Analysis Exemplified by a Study of Pyrethroid Neurotoxicity , 1990 .
[132] J. Murray,et al. The use of the electrostatic potential at the molecular surface in recognition interactions: dibenzo-p-dioxins and related systems. , 1990, Journal of molecular graphics.
[133] B. Ames,et al. Too many rodent carcinogens: mitogenesis increases mutagenesis. , 1990, Science.
[134] W. Levin,et al. Purification and characterization of hepatic microsomal cytochrome P-450. , 1990, Pharmacology & therapeutics.
[135] F. Guengerich. Molecular advances for the cytochrome P-450 superfamily. , 1991, Trends in pharmacological sciences.
[136] G. Kalopissis. Structure-activity relationships of aromatic amines in the Ames Salmonella typhimurium assay. , 1991, Mutation research.
[137] D. Lewis,et al. The 1990 Pharmaceutical Manufacturers Association of Canada keynote lecture. The role of the cytochromes P450 in the detoxication and activation of drugs and other chemicals. , 1991, Canadian journal of physiology and pharmacology.
[138] M. J. Coon,et al. The P450 superfamily: update on new sequences, gene mapping, and recommended nomenclature. , 1991, DNA and cell biology.
[139] D. Ellar,et al. Crystal structure of insecticidal δ-endotoxin from Bacillus thuringiensis at 2.5 Å resolution , 1991, Nature.
[140] New derivatives of kanamycin B obtained by combined modifications in positions 1 and 6". Synthesis, microbiological properties, and in vitro and computer-aided toxicological evaluation. , 1991, Journal of medicinal chemistry.
[141] New derivatives of kanamycin B obtained by modifications and substitutions in position 6''. 2. In vitro and computer-aided toxicological evaluation with respect to interactions with phosphatidylinositol. , 1991, Journal of medicinal chemistry.
[142] D. Sanderson,et al. Computer Prediction of Possible Toxic Action from Chemical Structure; The DEREK System , 1991, Human & experimental toxicology.
[143] T. Shimada,et al. Oxidation of toxic and carcinogenic chemicals by human cytochrome P-450 enzymes. , 1991, Chemical research in toxicology.
[144] J. Bridges,et al. Animals and Alternatives in Toxicology , 1991 .
[145] Structure-activity relationships for induction of peroxisomal enzyme activities in primary rat hepatocyte cultures. , 1993, Toxicology in vitro : an international journal published in association with BIBRA.
[146] D. Parke. Activation mechanisms to chemical toxicity , 2004, Archives of Toxicology.
[147] Hugo Kubinyi,et al. Quantitative structure-activity relationships (QSAR) and molecular modelling in cancer research , 2005, Journal of Cancer Research and Clinical Oncology.
[148] J. Stewart. Semiempirical Molecular Orbital Methods , 2007 .
[149] D. Lewis,et al. Molecular pathology of drug-disease interactions in chronic autoimmune inflammatory diseases , 1991, InflammoPharmacology.
[150] Peter Politzer,et al. Molecular Electrostatic Potentials and Chemical Reactivity , 2007 .
[151] Michael C. Zerner,et al. Semiempirical Molecular Orbital Methods , 2007 .