메뉴 건너뛰기




Volumn 106, Issue 1-3, 1996, Pages 267-279

Computer prediction of possible toxic action from chemical structure: An update on the DEREK system

Author keywords

Carcinogenicity; Computer prediction; DEREK; Genotoxicity; Skin sensitisation; Structure activity relationships; Toxicity

Indexed keywords

CHEMICAL AGENT;

EID: 0030048695     PISSN: 0300483X     EISSN: None     Source Type: Journal    
DOI: 10.1016/0300-483X(95)03190-Q     Document Type: Article
Times cited : (201)

References (42)
  • 1
    • 0028901859 scopus 로고
    • 3-Dimethylaminopropylamine - A key substance in contact allergy to cocamidopropylbetaine
    • Angelini, G., Foti, C., Rigano L. and Vena, G.A. (1995) 3-Dimethylaminopropylamine - a key substance in contact allergy to cocamidopropylbetaine. Contact Dermat. 32, 96-99.
    • (1995) Contact Dermat. , vol.32 , pp. 96-99
    • Angelini, G.1    Foti, C.2    Rigano, L.3    Vena, G.A.4
  • 2
    • 0023856614 scopus 로고
    • 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
    • Ashby, J. and Tennant, R.W. (1988) 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. Mutat. Res. 204 17-115.
    • (1988) Mutat. Res. , vol.204 , pp. 17-115
    • Ashby, J.1    Tennant, R.W.2
  • 3
    • 0024337954 scopus 로고
    • Classification according to chemical structure, mutagenicity to Salmonella and level of carcinogenicity of a further 42 chemicals tested for carcinogenicity by the U.S. National Toxicology Program
    • Ashby, J., Tennant, R.W., Zeiger, E. and Stasiewicz, S. (1989) Classification according to chemical structure, mutagenicity to Salmonella and level of carcinogenicity of a further 42 chemicals tested for carcinogenicity by the U.S. National Toxicology Program. Mutat. Res. 223, 73-103.
    • (1989) Mutat. Res. , vol.223 , pp. 73-103
    • Ashby, J.1    Tennant, R.W.2    Zeiger, E.3    Stasiewicz, S.4
  • 4
    • 0027406601 scopus 로고
    • The influence of chemical structure on the extent and sites of carcinogenesis for 522 rodent carcinogens and 55 different human carcinogen exposures
    • Ashby, J. and Paton, D. (1993) The influence of chemical structure on the extent and sites of carcinogenesis for 522 rodent carcinogens and 55 different human carcinogen exposures. Mutat. Res. 286, 3-74.
    • (1993) Mutat. Res. , vol.286 , pp. 3-74
    • Ashby, J.1    Paton, D.2
  • 5
    • 0006178062 scopus 로고
    • Structure-activity relationships for skin sensitization: An expert system
    • A. Rougier, A.M. Goldberg and H.I. Maibach (Eds.), Mary-Ann Liebert Inc., New York
    • Barratt, M.D. and Basketter, D.A. (1994) Structure-activity relationships for skin sensitization: An expert system. In: A. Rougier, A.M. Goldberg and H.I. Maibach (Eds.), In Vitro Skin Toxicology: Irritation, Phototoxicity and Sensitisation, Mary-Ann Liebert Inc., New York, pp. 293-301.
    • (1994) In Vitro Skin Toxicology: Irritation, Phototoxicity and Sensitisation , pp. 293-301
    • Barratt, M.D.1    Basketter, D.A.2
  • 8
    • 0027997841 scopus 로고
    • Skin sensitisation structure activity relationships for phenyl benzoates
    • Barratt, M.D., Basketter, D.A. and Roberts, D.W. (1994c) Skin sensitisation structure activity relationships for phenyl benzoates. Toxicol. In Vitro 8, 823-826.
    • (1994) Toxicol. In Vitro , vol.8 , pp. 823-826
    • Barratt, M.D.1    Basketter, D.A.2    Roberts, D.W.3
  • 9
    • 0025007165 scopus 로고
    • A quantitative structure activity/dose relationship for contact allergic potential of alkyl group transfer agents
    • Basketter, D.A. and Roberts, D.W. (1990) A quantitative structure activity/dose relationship for contact allergic potential of alkyl group transfer agents. Toxicol. In Vitro 4, 686-687.
    • (1990) Toxicol. In Vitro , vol.4 , pp. 686-687
    • Basketter, D.A.1    Roberts, D.W.2
  • 10
    • 0026644007 scopus 로고
    • The value of the local lymph node assay in quantitative structure activity investigations
    • Basketter, D.A., Roberts, D.W., Cronin, M. and Scholes, E.W. (1992) The value of the local lymph node assay in quantitative structure activity investigations. Contact Dermat. 27, 137-142.
    • (1992) Contact Dermat. , vol.27 , pp. 137-142
    • Basketter, D.A.1    Roberts, D.W.2    Cronin, M.3    Scholes, E.W.4
  • 11
    • 0022045682 scopus 로고
    • Computer-assisted analysis in organic synthesis
    • Corey, E.J., Long, A.K. and Rubenstein, S.D. (1985) Computer-assisted analysis in organic synthesis. Science 228 408-418.
    • (1985) Science , vol.228 , pp. 408-418
    • Corey, E.J.1    Long, A.K.2    Rubenstein, S.D.3
  • 16
    • 0342728620 scopus 로고
    • Prediction of Ames test results by structure-activity relationships
    • Enslein, K., Blake, B.W., Tomb, M.E and Borgstedt, H.H. (1986/1987) Prediction of Ames test results by structure-activity relationships. In Vitro Toxicol. 1, 33-44.
    • (1986) In Vitro Toxicol. , vol.1 , pp. 33-44
    • Enslein, K.1    Blake, B.W.2    Tomb, M.E.3    Borgstedt, H.H.4
  • 17
    • 0027954402 scopus 로고
    • Use of SAR in computer-assisted prediction of carcinogenicity and mutagenicity of chemicals by the TOPKAT program
    • Enslein, K., Gombar, V.K. and Blake, B.W. (1994) Use of SAR in computer-assisted prediction of carcinogenicity and mutagenicity of chemicals by the TOPKAT program. Mutat. Res. 305, 47-61.
    • (1994) Mutat. Res. , vol.305 , pp. 47-61
    • Enslein, K.1    Gombar, V.K.2    Blake, B.W.3
  • 19
    • 0002584744 scopus 로고
    • Physicochemical determinants of skin absorption
    • T.R., Gerrity and C.J., Henry (Eds.), Elsevier, New York
    • Flynn, G.L. (1990) Physicochemical determinants of skin absorption. In: T.R., Gerrity and C.J., Henry (Eds.), Principles of Route-to-Route Extrapolation for Risk Assessment, Elsevier, New York, pp. 93-127.
    • (1990) Principles of Route-to-Route Extrapolation for Risk Assessment , pp. 93-127
    • Flynn, G.L.1
  • 23
    • 0025015151 scopus 로고
    • The structual basis of the mutagenicity of chemicals in Salmonella typhimurium: The Gene-Tox Data Base
    • Klopman, G., Frierson, M.R. and Rosenkranz, H.S. (1990) The structual basis of the mutagenicity of chemicals in Salmonella typhimurium: The Gene-Tox Data Base. Mutat. Res. 228, 1-50.
    • (1990) Mutat. Res. , vol.228 , pp. 1-50
    • Klopman, G.1    Frierson, M.R.2    Rosenkranz, H.S.3
  • 24
    • 0028157137 scopus 로고
    • Approaches to SAR in carcinogenesis and mutagenesis: Prediction of carcinogenicity/mutagenicity using MULTICASE
    • Klopman, G. and Rosenkranz, H.S. (1994) Approaches to SAR in carcinogenesis and mutagenesis: prediction of carcinogenicity/mutagenicity using MULTICASE. Mutat. Res. 305, 33-46.
    • (1994) Mutat. Res. , vol.305 , pp. 33-46
    • Klopman, G.1    Rosenkranz, H.S.2
  • 25
    • 0141969940 scopus 로고
    • An argumentation based approach to risk assessment
    • Krause, P., Fox, J. and Judson, P. (1993/1994) An argumentation based approach to risk assessment. IMA J. Math. Appl. In Bus. Ind. 5, 249-263.
    • (1993) IMA J. Math. Appl. In Bus. Ind. , vol.5 , pp. 249-263
    • Krause, P.1    Fox, J.2    Judson, P.3
  • 26
    • 0343163241 scopus 로고
    • Computer prediction of toxicity
    • Langowski, J. (1993) Computer prediction of toxicity. Pharm. Manuf. Int. 77-80.
    • (1993) Pharm. Manuf. Int. , pp. 77-80
    • Langowski, J.1
  • 27
    • 85046395865 scopus 로고
    • Computer-assisted methods in the evaluation of chemical toxicity
    • K.B. Lipkowitz and D.B. Boyd (Eds.), VCH Publishers, Inc., New York
    • Lewis, D.F.V. (1992) Computer-assisted methods in the evaluation of chemical toxicity. In: K.B. Lipkowitz and D.B. Boyd (Eds.), Reviews in Computational Chemistry, VCH Publishers, Inc., New York, Vol. 3, pp. 173-222.
    • (1992) Reviews in Computational Chemistry , vol.3 , pp. 173-222
    • Lewis, D.F.V.1
  • 28
    • 0022458177 scopus 로고
    • Salmonella mutagenicity tests. II. Results from the testing of 270 chemicals
    • Mortelmans, K., Haworth, S., Lawlor, T., Speck, W., Tainer, B. and Zeiger, E. (1986) Salmonella mutagenicity tests. II. Results from the testing of 270 chemicals. Environ. Mutagen. 8 (suppl.7), 1-119.
    • (1986) Environ. Mutagen. , vol.8 , Issue.SUPPL. 7 , pp. 1-119
    • Mortelmans, K.1    Haworth, S.2    Lawlor, T.3    Speck, W.4    Tainer, B.5    Zeiger, E.6
  • 29
    • 85031228379 scopus 로고
    • Structure-activity relationships for skin sensitisation, respiratory sensitisation and occupational asthma by low molecular weight chemicals: Potential applications for risk assessment of existing and new chemicals
    • Belgirate, Italy, 13-17 September
    • Payne, M.P. and Walsh, P.T. (1994) Structure-activity relationships for skin sensitisation, respiratory sensitisation and occupational asthma by low molecular weight chemicals: potential applications for risk assessment of existing and new chemicals. Presented at the 6th International Workshop On QSAR In Environmental Sciences, Belgirate, Italy, 13-17 September.
    • (1994) 6th International Workshop On QSAR In Environmental Sciences
    • Payne, M.P.1    Walsh, P.T.2
  • 31
    • 0028057431 scopus 로고
    • Application of SAR methods to noncongeneric databases associated with carcinogenicity and mutagenicity: Issues and approaches
    • Richard, A.M. (1994) Application of SAR methods to noncongeneric databases associated with carcinogenicity and mutagenicity: issues and approaches. Mutat. Res. 305 73-97.
    • (1994) Mutat. Res. , vol.305 , pp. 73-97
    • Richard, A.M.1
  • 32
    • 0025058476 scopus 로고
    • The structural basis of the mutagenicity of chemicals in Salmonella typhimurium: The National Toxicology Program DataBase
    • Rosenkranz, H.S. and Klopman, G. (1990) The structural basis of the mutagenicity of chemicals in Salmonella typhimurium: The National Toxicology Program DataBase. Mutat. Res. 228, 51-80.
    • (1990) Mutat. Res. , vol.228 , pp. 51-80
    • Rosenkranz, H.S.1    Klopman, G.2
  • 34
    • 0025863682 scopus 로고
    • Computer prediction of possible toxic action from chemical structure; the DEREK system
    • Sanderson, D.M. and Earnshaw, C.G. (1991) Computer prediction of possible toxic action from chemical structure; the DEREK system. Hum. Exp. Toxicol. 10, 261-273.
    • (1991) Hum. Exp. Toxicol. , vol.10 , pp. 261-273
    • Sanderson, D.M.1    Earnshaw, C.G.2
  • 35
    • 0025266201 scopus 로고
    • Prediction of the outcome of rodent carcinogenicity bioassays currently being conducted on 44 chemicals by the National Toxicology Program
    • Tennant, R.W., Spalding, J., Stasiewicz, S. and Ashby, J. (1990) Prediction of the outcome of rodent carcinogenicity bioassays currently being conducted on 44 chemicals by the National Toxicology Program. Mutagenesis 5, 3-14.
    • (1990) Mutagenesis , vol.5 , pp. 3-14
    • Tennant, R.W.1    Spalding, J.2    Stasiewicz, S.3    Ashby, J.4
  • 36
    • 13844318663 scopus 로고
    • 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
    • Tennant, R.W. and Ashby, J. (1991) 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. Mutat. Res. 257, 209-227.
    • (1991) Mutat. Res. , vol.257 , pp. 209-227
    • Tennant, R.W.1    Ashby, J.2
  • 37
    • 0342293591 scopus 로고
    • General principles for evaluating the safety of compounds used in food-producing animals. Appendix I
    • Washington, DC
    • U.S. Food and Drug Administration (1986) General principles for evaluating the safety of compounds used in food-producing animals. Appendix I. Carcinogen structure guide. U.S. Food and Drug Administration, Washington, DC, pp. 7-17.
    • (1986) Carcinogen Structure Guide. U.S. Food and Drug Administration , pp. 7-17
  • 38
    • 0027382054 scopus 로고
    • Applications of computers to toxicological research
    • Wang, S. and Milne, G.W.A. (1993) Applications of computers to toxicological research. Chem. Res. Toxicol. 6, 748-753.
    • (1993) Chem. Res. Toxicol. , vol.6 , pp. 748-753
    • Wang, S.1    Milne, G.W.A.2
  • 39
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. Introduction to methodology and encoding rules
    • Weininger, D. (1988) SMILES, a chemical language and information system. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 28, 31-36.
    • (1988) J. Chem. Inf. Comput. Sci. , vol.28 , pp. 31-36
    • Weininger, D.1
  • 40
    • 84990799195 scopus 로고
    • Salmonella mutagenicity tests. III. Results from the testing of 255 chemicals
    • Zeiger, E., Anderson, B., Haworth, S., Lawlor, T., Mortelmans K. and Speck W. (1987) Salmonella mutagenicity tests. III. Results from the testing of 255 chemicals. Environ. Mutagen. 9 (suppl.9), 1-109.
    • (1987) Environ. Mutagen. , vol.9 , Issue.SUPPL. 9 , pp. 1-109
    • Zeiger, E.1    Anderson, B.2    Haworth, S.3    Lawlor, T.4    Mortelmans, K.5    Speck, W.6
  • 41
    • 0023704076 scopus 로고
    • Salmonella mutagenicity tests. IV. Results from the testing of 300 chemicals
    • Zeiger, E., Anderson, B., Haworth, S., Lawlor T. and Mortelmans, K. (1988) Salmonella mutagenicity tests. IV. Results from the testing of 300 chemicals. Environ. Mol. Mutagen. 11 (suppl. 12), 1-158.
    • (1988) Environ. Mol. Mutagen. , vol.11 , Issue.SUPPL. 12 , pp. 1-158
    • Zeiger, E.1    Anderson, B.2    Haworth, S.3    Lawlor, T.4    Mortelmans, K.5
  • 42
    • 0026503111 scopus 로고
    • Salmonella mutagenicity tests. V. Results from the testing of 311 chemicals
    • Zeiger, E., Anderson, B., Haworth, S., Lawlor, T. and Mortelmans K. (1992) Salmonella mutagenicity tests. V. Results from the testing of 311 chemicals. Environ. Mol. Mutagen. 19 (suppl. 21), 2-141.
    • (1992) Environ. Mol. Mutagen. , vol.19 , Issue.SUPPL. 21 , pp. 2-141
    • Zeiger, E.1    Anderson, B.2    Haworth, S.3    Lawlor, T.4    Mortelmans, K.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.