Knowledge-Based Expert Systems for Toxicity and Metabolism Prediction: DEREK, StAR and METEOR

References

• Ridings , J. E. , Barratt , M. D. , Cary , R. , Earnshaw , C. G. , Eggington , C. E. , Ellis , M. K. , Judson , P. N. , Langowski , J. J. , Marchant , C. A. , Payne , M. P. , Watson , W. P. and Yih , T. D. 1996 . Computer prediction of possible toxic action from chemical structure: An update on the DEREK system. . Toxicology , 106 : 106 – 267 .
   Google Scholar
• Ashby , J. and Tennant , R. W. 1994 . Prediction of rodent carcinogenicity for 44 chemicals: Results. . Mutagenesis , 9 : 9 – 7 .
   Google Scholar
• Sanderson , D. M. , Earnshaw , C. G. and Judson , P. N. 1991 . Computer prediction of possible toxic action from chemical structure: The DEREK system. . Hum. Exp. Toxicol. , 10 : 10 – 261 .
   Google Scholar
• Marchant , C. A. 1996 . and the DEREK Collaborative Group Prediction of Rodent Carcinogenicity using the DEREK system for 30 chemicals currently being tested by the National Toxicology Program. . Environ. Health Perspect. , 104 : 1065 – 1073 . Supp. 5
   PubMedGoogle Scholar
• Zeiger , E. , Anderson , B. , Haworth , S. , Lawlor , T. and Mortelmans , K. 1992 . Salmonella mutagenicity tests: V. Results from the testing of 311 chemicals. . Environ. Molec. Mutag. , 19 : 21 2 19–Supp.
   PubMedGoogle Scholar
• Glatt , H. and Oesch , F. 1986 . “ Chemical Mutagens; Principles and Methods for their Detection ” . Edited by: De Serres , F. J. Vol. 10 , 73 – 127 . New York : Plenum Press .
   Google Scholar
• Utesch , D. , Glatt , H. and Oesch , F. 1987 . Rat hepatocyte-mediated bacterial mutagenicity in relation to the carcinogenic potency of benz[a]anthracene, benzo[a]pyrene, and 25 methylated derivatives. . Cancer Res. , 47 : 47 – 1509 .
   PubMedGoogle Scholar
• Norpoth , K. , Kemena , A. J. , Jacob , A. and Schumann , C. 1984 . The influence of 18 environmentally relevant polycyclic aromatic hydrocarbons and clophen-A50, as liver monooxygenase inducers, on the mutagenic activity of benz[a]anthracene in the Ames test. . Carcinogenesis , 5 : 5 – 747 .
   Google Scholar
• Hecht , S. S. , Amin , S. , Melikian , A. A. , LaVoie , E. J. and Hoffmann , D. 1985 . Polycyclic Hydrocarbons and Carcinogenesis , Edited by: Harvey , R. G. 85 – 105 . Washington : American Chemical Society .
   Google Scholar
• Amin , S. , Huie , K. , Hecht , S. S. and Harvey , R. G. 1986 . Synthesis of 6-methylchrysene-1,2-diol-3,4-epoxides and comparison of their mutagenicity to 5-methylchrysene-1,2-diol-3,4-epoxides. . Carcinogenesis , 7 : 7 – 2067 .
   Google Scholar
• Amin , S. , Huie , K. , Balanikas , G. and Hecht , S. S. 1988 . Synthesis and mutagenicity of 5-alkyl-substituted chrysene-1,2-diol-3,4-epoxides. . Carcinogenesis , 9 : 9 – 2305 .
   PubMedGoogle Scholar
• Zeiger , E. , Ashby , J. , Bakale , G. , Enslein , K. , Klopman , G. and Rosenkranz , H. S. 1996 . Prediction of . Salmonella mutagenicity., Mutagenesis , 11 : 11 – 471 .
   Google Scholar
• Krause , P. J. , Fox , J. and Judson , P. N. August 18–20 1995 . “ Is there a role for qualitative risk assessment? Presented at., The Eleventh Annual Conference on Uncertainty in Artificial Intelligence: UAI-95 ” . August 18–20 , Quebec : Montreal .
   Google Scholar
• Adams , J. 1995 . Risk , London : UCL Press .
   Google Scholar
• CarterChairman , R. L. 1991 . Guidelines for the evaluation of chemicals for carcinogenicity. . Department of Health Report on Health and Social Subjects , 42
   Google Scholar
• Fox , J. , Krause , P. J. and Ambler , S. J. 1992 . “ Arguments, contradictions and practical reasoning. ” . In Proceedings of ECAI'92 , 623 – 627 . John Wiley and Sons .
   Google Scholar
• Judson , P. N. , Fox , J. and Krause , P. J. 1996 . Using new reasoning technology in chemical information systems. . J. Chem. Inf. Comput. Sci. , 36 : 36 – 621 .
   Google Scholar
• Ayton , P. and Pascoe , E. 1995 . Bias in human judgement under uncertainty? . Knowledge Eng. Rev. , 10 : 10 – 21 .
   Google Scholar
• Fox , J. , Hardman , D. , Krause , P. J. , Ayton , P. and Judson , P. N. “ Risk assessment and communication: a cognitive engineering approach. ” . In Applications and Innovations in Expert Systems. III , Edited by: Macintosh , A. and Cooper , C. Cambridge University Press .
   Google Scholar
• Krause , P. J. , Fox , J. and Judson , P. N. 1993/4 . An argumentation based approach to risk assessment. . IMA J. Math. Appl. Bus. Ind. , 5 : 5 – 249 .
   Google Scholar
• Curley , S. P. , Browne , G. J. , Smith , G. F. and Benson , G. P. 1995 . Arguments in the practical reasoning underlying constructed probability responses. . J. Behav. Dec. Making , 8 : 8 – 1 .
   Google Scholar
• Krause , P. J. , Ambler , S. J. , Elvang-Gøransson , M. and Fox , J. 1995 . A logic of argumentation for reasoning under uncertainty. . Comput. Int. , 11 : 11 – 113 .
   Google Scholar
• Klopman , G. , Dimayuga , M. and Talafous , J. 1994 . META.1. A program for the evaluation of metabolic transformations of chemicals. . J. Chem. Inf. Comput. Sci. , 34 : 34 – 1320 .
   Google Scholar
• Darvas , F. 1988 . Predicting metabolic pathways by logic programming. . J. Mol. Graph. , 6 : 6 – 80 .
   Google Scholar
• Johnson , A. P. , Dixon , A. , Marshall , C. and Tumber , H. 1981 . Enhancement of the LHASA program for computer-assisted synthesis design through the incorporation of efficient new search strategies. . Abstracts of Papers of the American Chemical Society , 182 No. AUG, 29-cinf.
   Google Scholar
• Corey , E. J. , Long , A. K. , Olsson , T. , Joncas , L. and Rubenstein , S. 1981 . LHASA-Logic and Heuristics Applied to Synthetic Analysis. . Abstracts of Papers of the American Chemical Society , 182 AUG. 17-cinf.
   Google Scholar