CASE, an artificial intelligence system with demonstrated ability to predict biological activity based on structural considerations, correctly predicts animal carcinogenicity. It can, therefore, play a pivotal role in classifying chemicals as carcinogens and prioritizing them for further testing. Additionally, CASE shows promise in the design of pharmacologically active agents by reducing the number of drugs that need to be synthesized and tested. For both of these applications, CASE provides a mechanism to conserve animal and other testing resources.
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2.
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3.
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4.
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Klopman, G. and Kalos, A.N. (1986). Quantitative structure-activity relationships of beta-adrenergic agents. Application of the computer-automated structure evaluation (CASE) technique of molecular fragment recognition. J. Theor. Biol. 118 :199-214.
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Klopman, G. and Macina, O.T. (1985). Use of the computer automated structure evaluation program in determining quantitative structure-activity relationships within hallucinogenic phenylalkylamines. J. Theor. Biol. 113:637-648.
8.
Klopman, G. and Macina, O.T. (1987). Computer-automated structure evaluation of antileukemic 9-aniloacridines. Molec. Pharmacol. 31:457-476.
9.
Klopman, G. and Rosenkranz, H.S. (1984). Structural requirements for the mutagenicity of environmental nitroarenes. Mutation Res. 126:227-238.
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Klopman, G. and Venegas, R.E. (1986). CASE study of in vitro inhibition of sparteine monooxygenase. Acta Pharm. Jugosl. 36:189-209.
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Klopman, G., Contreras, R., Rosenkranz, H.S. and Waters, M.D. (1985a). Structure-genotoxic activity relationships of pesticides: Comparison between the results of several short-term assays. Mutation Res. 147:343-356.
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Klopman, G., Frierson, M.R. and Rosenkranz, H.S. (1985b). Computer analysis of toxicological databases: Mutagenicity of aromatic amines in Salmonella tester strains. Environ. Mutagen. 7:625-644.
13.
Klopman, G., Kalos, A., Frierson, M. and Rosenkranz, H.S. (1986). NPPD (spy dust) is predicted to be a mutagen. Environ. Mutagen. 8:627-630.
14.
Klopman, G., Kalos, A.N. and Rosenkranz, H.S. (1987a). An artificial intelligence study of the structure-activity relationships of non-fused ring nitroarenes and related compounds. Molec. Toxicol. 1:61-81.
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17.
Mitchell, C.S., Klopman, G. and Rosenkranz, H.S. (1986). Computer automated evaluation of mutagenicity and carcinogenicity of selected polycyclic aromatic hydrocarbons . In: Polynuclear Aromatic Hydrocarbons (Ninth International Symposium) (M. Cooke and A.J. Denis, eds), pp. 611-624. Battelle Press , Columbus, Ohio.
18.
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19.
Rosenkranz, H.S. and Klopman, G. (1987a). Computer automated structure evaluation of the carcinogenicity of N-nitrosothiazolidine 4-carboxylic acid. Food Chem. Toxicol. 25:253-256.
20.
Rosenkranz, H.S. and Klopman, G. (1987b). Artificial intelligence in the study of structural relationships amongst mutagens and carcinogens. In: Trends in Genetic Toxicology (G. Jolles and A. Cordier, eds), Academic Press, in press.
21.
Rosenkranz, H.S., Frierson, M.R. and Klopman, G. (1986a). Computer-automated prediction of the mutagenicity of benzidine, 4,4"-diaminoterphenyl, 4-dimethylaminoazobenzene and 4-cyanodimethylaniline: Comparison with the results of the Second UKEMS Collaborative Study. Mutagenesis1:275-282.
22.
Rosenkranz, H.S., Frierson, M.R. and Klopman, G. (1986b). Use of structure-activity relationships in predicting carcinogenesis. In: Long-Term and Short-Term Assays for Carcinogens: A Critical Appraisal (R. Montesano et al., eds), IARC Scientific Publication No. 83, pp. 497-577. International Agency for Research on Cancer, Lyon.
23.
Rosenkranz, H.S., Klopman, G., Chankong, V., Pet-Edwards, J. and Haimes, Y.Y. (1984). Prediction of environmental carcinogens: A strategy for the mid-1980's. Environ. Mutagen. 6:231-258.
24.
Rosenkranz, H.S., Mitchell, C.S. and Klopman, G. (1985). Artificial intelligence and Bayesian decision theory in the prediction of chemical carcinogens. Mutation Res. 150:1-11.
25.
Tennant, R.W., Margolin, B.H., Shelby, M.D., Zeiger, E., Haseman, J.K., Spalding, J., Caspary, W., Resnick, M., Stasiewicz, S., Anderson, B. and Minor, R. (1987). Prediction of chemical carcinogenicity in rodents from in vitro genotoxicity studies. Science236:933-941.
