A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced MCASE QSAR-ES software

Regulatory Toxicology and Pharmacology

Volumn 28, Issue 3, 1998, Pages 242-264

  Matthews, Edwin J ^a   Contrera, Joseph F ^a  

^a CENTER FOR DRUG EVALUATION AND RESEARCH   (United States)

Author keywords

Chemical carcinogenesis; Pharmaceutical (or drug); Rodent carcinogenicity study; Structure activity relationship (SAR) software; Tumor

Indexed keywords

CARCINOGEN; DRUG; ORGANIC COMPOUND;

ARTICLE; CHEMICAL CARCINOGENESIS; COMPUTER PROGRAM; DATA BASE; DRUG CARCINOGENICITY; FOOD AND DRUG ADMINISTRATION; NONHUMAN; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RODENT;

ANIMALIA; RODENTIA;

EID: 0032458218     PISSN: 02732300     EISSN: None     Source Type: Journal    
DOI: 10.1006/rtph.1998.1259     Document Type: Article

References (43)

1. Anonymous, 1993, Predicting Chemical Carcinogens in Rodents, 1, 134.
2. Ashby J., Tennant R. W. Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP. Mutat. Res. 257:1991;229-306.
3. Ashby J., Tennant R. W. Chemical structure,Salmonella. Mutat. Res. 204:1988;17-115.
4. Benigni, R. 1998a, (Q)SAR prediction of chemical carcinogenicity and the biological side of the structure-activity relationship: a review, Proceedings of the 8th International Workshop on QSARs in the Environmental Sciences (QSAR 98).
5. Benigni, R. 1998b, Structure-Activity Relationship in Carcinogenesis and Mutagenesis: What Is Their Role and Value.
6. Benigni R. The first U.S. National Toxicology Program exercise on the prediction of rodent carcinogenicity: Definitive results. Mutat. Res. 387:1997;35-45.
7. Bristol D. W., Wachsman J. T., Greenwell A. The NIEHS predictive-toxicology evaluation project: Chemcarcinogenicity bioassay. Environ. Health Perspect. 104:1996;1001-1010.
8. Contrera J. F., Jacobs A. C., DeGeorge J. J. Carcinogenicity testing and the evaluation of regulatory requirements for pharmaceuticals. Regul. Toxicol. Pharmacol. 25:1997;130-145.
9. Cooper J. A., Saracci R., Cole P. Describing the validity of carcinogen screening tests. Br. J. Cancer. 39:1979;87-89.
10. Cunningham A., Klopman G., Rosenkranz H. S. A study of the structural basis of the carcinogenicity of tamoxifen, toremifene and their metabolites. Mutat. Res. 349:1996a;85-94.
11. Cunningham A., Klopman G., Rosenkranz H. S. The carcinogenicity of diethylstilbestrol: Structural evidence for a non-genotoxic mechanism. Arch. Toxicol. 70:1996b;356-361.
12. Gold L. S., Manley N., Slone T., Garfinkel G., Rohrback L., Ames B. N. The fifth plot of the carcinogenic potency database: Results of animal bioassays published in the general literature through 1988, by the National Toxicology Program through 1989. Environ. Health Perspect. 100:1993;65-135.
13. Gold L. S., Slone T. H., Manley N. B., Berstein L. Target organs in chronic bioassays of 533 chemical carcinogens. Environ. Health Perspect. 93:1991;233-246.
14. Haseman J. K., Winbush J. S., O'Donnell M. W. Use of dual control groups to estimate false-positive rates in laboratory animal carcinogenicity studies. Fundam. Appl. Toxicol. 7:1986;573-584.
15. Hileman B. 'Expert intuition' tops in test of carcinogenicity prediction. Chem. Eng. News. 1993;35-37.
16. Klopman G., Fercu D., Rosenkranz H. S. The carcinogenic potential of dacthal and its metabolites. Environ. Chem. 15:1996;80-84.
17. Klopman G., Fercu D. Application of the multiple computer automated structure evaluation methodology to a quantitative structure-activity relationship study of acidity. J. Comp. Chem. 15:1994a;1041-1050.
18. Klopman G., Rosenkranz H. S. Approaches to SAR in carcinogenesis and mutagenesis. Prediction of carcinogenicity/mutagenicity using MULTI-CASE. Mutat. Res. 305:1994b;33-46.
19. Klopman G., Ptchelintsev D., Frierson M. R., Pennisi S., Renskers K., Dickens M. Multiple computer automated structure evaluation methodology as an alternative to in vivo eye irritation testing. ATLA. 21:1993a;14-27.
20. Klopman G., Ptchelintsev D. Antifungal riazole alcohols. A comparative analysis of structure-activity, structure-teratogenicity and structure-therapeutic index relationships using the multiple computer automated structure evaluation (Multi-CASE) methodology. J. Comp.-Aided Mol. Design. 7:1993b;349-362.
21. Klopman, G. Macina, O. T. 1993c, Drug Design Based on an Artificial Intelligence Approach: Computer Aided Innovation of New Materials II.
22. Klopman G. MULTICASE: A hierarchical computer automated structure evaluation program. QSAR. 11:1992;176-184.
23. Klopman, G. 1985, Predicting toxicology through a "computer automated structure evaluation program" Health and Perspectives, 61, 269, 274.
24. Klopman G. Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules. J. Am. Chem. Soc. 106:1984;7315-7320.
25. Lee Y., Buchanan B. G., Mattison D. M., Klopman G., Rosenkranz H. S. Learning rules to predict rodent carcinogenicity of non-genotoxic chemicals. Mutat. Res. 328:1995;127-149.
26. Matthews, E. J. Contrera, J. F. 1998a, Development of pre-clinical toxicology databases and QSAR software at FDA/CDER, Proceedings of the 8th International Workshop on QSARs in the Environmental Sciences (QSAR 98).
27. Matthews, E. J. Contrera, J. F. 1998b, Construction of toxicology databases and SAR software at FDA/CDER, Proceedings of the Computational Methods in Toxicology Workshop.
28. Matthews, E. J. 1998c, The development of toxicology databases and QSAR software at FDA/CDER, Establishing a Database of Toxicology Results.
29. Matthews, E. J. Contrera, J. F. 1997, An improved method for estimation of potential toxicities of pharmaceuticals, FDA Forum on Regulatory Sciences.
30. Rosenkranz H. S., Liu M., Cunningham A., Klopman G. Application of structural concepts to evaluate the potential carcinogenicity of natural products. SAR QSAR Environ. Res. 5:1996a;79-98.
31. Rosenkranz H. S., Cunningham A., Klopman G. Identification of a 2-D descriptor associated with non-genotoxic carcinogens and some estrogens and antiestrogens. Mutagenesis. 11:1996b;95-100.
32. Rosenkranz H. S., Zhang Y. P., Klopman G. Risk identification using structural concepts: The potential carcinogenicity of praziquantel. Regul. Toxicol. Pharmacol. 22:1995a;152-161.
33. Rosenkranz H. S., Klopman G. An examination of the potential "genotoxic" carcinogenicity of a biopesticide derived from the neem tree. Environ. Mol. Mutagen. 26:1995b;255-260.
34. Rosenkranz H. S., Klopman G. Predictions based upon the CASE structure-activity relational method are independent of the nature of the chemicals in the data base. Qual. Assur. 2:1993a;251-254.
35. Rosenkranz H. S., Klopman G. Structural relationship between mutagenicity, the maximum tolerated dose and carcinogenicity in rodents. Environ. Mol. Mutagen. 21:1993b;193-206.
36. Rosenkranz H. S., Klopman G. Predictions of the carcinogenicity in rodents of chemical currently under test by the U.S. National Toxicology Program. Biochemistry (Life Sci. Adv.). 10:1991;151-158.
37. Rosenkranz H. S., Klopman G. Prediction of the carcinogenicity in rodents of chemicals currently being tested by the U.S. National Toxicology Program: Structure-activity correlations. Mutagenesis. 5:1990a;425-432.
38. Rosenkranz H. S., Klopman G. Identification of rodent carcinogens by an expert system. Mutation and the Environment. 1990b;Wiley-Liss, New York. p. 23-48.
39. Takihi N., Rosenkranz H. S., Klopman G. Identification of chemicals for testing in the rodent cancer bioassay. Quality Assurance. 2:1993;232-243.
40. Tennant R. W. Stratification of carcinogenicity bioassay results to reflect relative human hazard. Mutat. Res. 286:1993;111-118.
41. Tennant R. W., Ashby J. Classification according to chemical structure, mutagenicity toSalmonella. Mutat. Res. 257:1991;209-227.
42. Tennant R. W., Spalding J., Stasiewicz S., Ashby J. Prediction of the outcome of rodent carcinogenicity bioassays currently being conducted on 44 chemicals by the National Toxicology Program. Mutagenesis. 5:1990;3-14.
43. Zhang Y. P., Sussman N., Macina O. T., Rosenkranz H. S., Klopman G. Prediction of the carcinogenicity of a second group of organic chemicals undergoing carcinogenicity testing. Environ. Health Perspect. 104:1996;1045-1050.