The Development and Validation of Expert Systems for Predicting Toxicity

[1]  Charles M. Auer,et al.  Carcinogenicity assessment and the role of structure activity relationship (SAR) analysis under TSCA section 5 , 1987 .

[2]  Yin-Tak Woo,et al.  Aliphatic and polyhalogenated carcinogens , 1985 .

[3]  R. Tennant,et al.  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. , 1988, Mutation research.

[4]  D. Lewis,et al.  A prospective toxicity evaluation (COMPACT) on 40 chemicals currently being tested by the National Toxicology Program. , 1990, Mutagenesis.

[5]  Philip N. Judson,et al.  QSAR and Expert Systems in the Prediction of Biological Activity , 1992 .

[6]  D. Bristol,et al.  Summary and recommendations for session B: activity classification and structure-activity relationship modeling for human health risk assessment of toxic substances. , 1995, Toxicology letters.

[7]  J. Selkirk.  Compendium of Abstracts from Long-Term Cancer Studies Reported by the National Toxicology Program from 1976 to 1992 , 1993 .

[8]  R Purdy,et al.  A mechanism-mediated model for carcinogenicity: model content and prediction of the outcome of rodent carcinogenicity bioassays currently being conducted on 25 organic chemicals. , 1996, Environmental health perspectives.

[9]  P. Botham,et al.  Eye irritation: Reference chemicals data bank , 1992 .

[10]  T. Jones,et al.  On the rodent bioassays currently being conducted on 44 chemicals: a RASH analysis to predict test results from the National Toxicology Program. , 1991, Mutagenesis.

[11]  D. Lewis,et al.  Quantitative structure-activity relationships and COMPACT analysis of a series of food mutagens. , 1995, Food additives and contaminants.

[12]  Ferenc Darvas,et al.  HazardExpert: An Expert System for Predicting Chemical Toxicity , 1992 .

[13]  C. Ioannides,et al.  The Safety Evaluation of Drugs and Chemicals by the Use of Computer Optimised Molecular Parametric Analysis of Chemical Toxicity (COMPACT) , 1990 .

[14]  D. Lewis,et al.  Quantitative structure-activity relationships in substrates, inducers, and inhibitors of cytochrome P4501 (CYP1). , 1997, Drug metabolism reviews.

[15]  K. Enslein,et al.  Use of SAR in computer-assited prediction of carcinogenicity and mutagenicity of chemicals by the TOPKAT program , 1994 .

[16]  Philip N. Judson.  Rule induction for systems predicting biological activity , 1994, J. Chem. Inf. Comput. Sci..

[17]  John Fox,et al.  An argumentation-based approach to risk assesment , 1993 .

[18]  D. Lewis,et al.  Validation of a novel molecular orbital approach (COMPACT) for the prospective safety evaluation of chemicals, by comparison with rodent carcinogenicity and Salmonella mutagenicity data evaluated by the U.S. NCI/NTP. , 1993, Mutation research.

[19]  H S Rosenkranz,et al.  International Commission for Protection Against Environmental Mutagens and Carcinogens. Approaches to SAR in carcinogenesis and mutagenesis. Prediction of carcinogenicity/mutagenicity using MULTI-CASE. , 1994, Mutation research.

[20]  Alessandro Giuliani,et al.  The Integrated Use of Alternative Approaches for Predicting Toxic Hazard , 1995 .

[21]  Bette Hileman,et al.  Expert intuition tops in test of carcinogenicity prediction , 1993 .

[22]  R. King,et al.  Prediction of rodent carcinogenicity bioassays from molecular structure using inductive logic programming. , 1996, Environmental health perspectives.

[23]  R Benigni,et al.  QSAR prediction of rodent carcinogenicity for a set of chemicals currently bioassayed by the US National Toxicology Program. , 1991, Mutagenesis.

[24]  Robert D. Combes,et al.  The use of artificial intelligence systems for predicting toxicity , 1995 .

[25]  K. Enslein,et al.  Prediction of probability of carcinogenicity for a set of ongoing NTP bioassays. , 1990, Mutagenesis.

[26]  G. Klopman.  Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules , 1985 .

[27]  John Fox,et al.  A LOGIC OF ARGUMENTATION FOR REASONING UNDER UNCERTAINTY , 1995, Comput. Intell..

[28]  Y T Woo,et al.  Development of structure-activity relationship rules for predicting carcinogenic potential of chemicals. , 1995, Toxicology letters.

[29]  J Ashby,et al.  Prediction of rodent carcinogenicity for 44 chemicals: results. , 1994, Mutagenesis.

[30]  R. Tennant,et al.  Prediction of the outcome of rodent carcinogenicity bioassays currently being conducted on 44 chemicals by the National Toxicology Program. , 1990, Mutagenesis.

[31]  M J Sternberg,et al.  Structure-activity relationships derived by machine learning: the use of atoms and their bond connectivities to predict mutagenicity by inductive logic programming. , 1996, Proceedings of the National Academy of Sciences of the United States of America.

[32]  G. Bakale,et al.  Prospective ke screening of potential carcinogens being tested in rodent bioassays by the US National Toxicology Program. , 1992, Mutagenesis.

[33]  Emanuela Corsini,et al.  Alternative Methods for Skin Sensitisation Testing , 1996 .

[34]  G. Klopman.  MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program , 1992 .

[35]  K Enslein,et al.  An Overview of Structure-Activity Relationships as an Alternative To Testing in Animals for Carcinogenicity, Mutagenicity, Dermal and Eye Irritation, and Acute Oral Toxicity , 1988, Toxicology and industrial health.

[36]  B. Ames,et al.  Third chronological supplement to the carcinogenic potency database: standardized results of animal bioassays published through December 1986 and by the National Toxicology Program through June 1987. , 1987, Environmental health perspectives.

[37]  R D Combes,et al.  Using DEREK to predict the activity of some carcinogens/mutagens found in foods. , 1995, Toxicology in vitro : an international journal published in association with BIBRA.

[38]  D. Sanderson,et al.  Computer Prediction of Possible Toxic Action from Chemical Structure; The DEREK System , 1991, Human & experimental toxicology.

[39]  Robert G. Parr,et al.  Activation hardness: new index for describing the orientation of electrophilic aromatic substitution , 1990 .

[40]  Yin-Tak Woo,et al.  Natural, metal, fiber, and macromolecular carcinogens , 1988 .

[41]  M. Barratt,et al.  Development of an expert system rulebase for identifying contact allergens. , 1994, Toxicology in vitro : an international journal published in association with BIBRA.

[42]  S. J. Brown,et al.  A Comparison between COMPACT and Hazardexpert Evaluations for 80 Chemicals Tested by the NTP/NCI Rodent Bioassay , 1994 .

[43]  J. Ashby,et al.  The influence of chemical structure on the extent and sites of carcinogenesis for 522 rodent carcinogens and 55 different human carcinogen exposures. , 1993, Mutation research.

[44]  D A Basketter,et al.  An expert system rulebase for identifying contact allergens. , 1994, Toxicology in vitro : an international journal published in association with BIBRA.

[45]  D. Lewis,et al.  Molecular modelling of CYP1A subfamily members based on an alignment with CYP102: rationalization of CYP1A substrate specificity in terms of active site amino acid residues. , 1996, Xenobiotica; the fate of foreign compounds in biological systems.

[46]  I Tomita,et al.  Studies on eye irritation caused by chemicals in rabbits--II. Structure-activity relationships and in vitro approach to primary eye irritation of salicylates in rabbits. , 1991, The Journal of toxicological sciences.

[47]  G. Dupuis,et al.  Allergic contact dermatitis to simple chemicals : a molecular approach , 1982 .

[48]  D. Lewis,et al.  Interaction of some peroxisome proliferators with the mouse liver peroxisome proliferator-activated receptor (PPAR): a molecular modelling and quantitative structure-activity relationship (QSAR) study. , 1993, Xenobiotica; the fate of foreign compounds in biological systems.

[49]  R Benigni.  Predicting chemical carcinogenesis in rodents: the state of the art in light of a comparative exercise. , 1995, Mutation research.

[50]  D. Bristol,et al.  The NIEHS Predictive-Toxicology Evaluation Project. , 1996, Environmental health perspectives.

[51]  Ann M. Richard,et al.  Application of SAR methods to non-congeneric data bases assocated with carcinogenicity and mutagenicity: Issues and approachs , 1994 .

[52]  H. Rosenkranz,et al.  Prediction of the carcinogenicity in rodents of chemicals currently being tested by the US National Toxicology Program: structure-activity correlations. , 1990, Mutagenesis.

[53]  R. S. Hunter,et al.  Developmental toxicity of carboxylic acids to Xenopus embryos: a quantitative structure-activity relationship and computer-automated structure evaluation. , 1996, Teratogenesis, carcinogenesis, and mutagenesis.

[54]  R. Tennant,et al.  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. , 1991, Mutation research.

[55]  Philip N. Judson.  Structural similarity searching using descriptors developed for structure-activity relationship studies , 1992, J. Chem. Inf. Comput. Sci..

[56]  R Benigni,et al.  Electrophilicity as measured by Ke: molecular determinants, relationship with other physical-chemical and quantum mechanical parameters, and ability to predict rodent carcinogenicity. , 1992, Carcinogenesis.

[57]  S Parodi,et al.  Relationship between molecular connectivity and carcinogenic activity: a confirmation with a new software program based on graph theory. , 1993, Environmental health perspectives.

[58]  Kurt Enslein,et al.  The future of toxicity prediction with QSAR , 1993 .

[59]  M D Barratt,et al.  Quantitative structure-activity relationships for skin permeability. , 1995, Toxicology in vitro : an international journal published in association with BIBRA.

[60]  D. Roberts,et al.  The value of the local lymph node assay in quantitative structure‐activity investigations , 1992, Contact dermatitis.

[61]  R Benigni,et al.  Quantitative structure‐activity relationship (QSAR) studies of mutagens and carcinogens , 1996, Medicinal research reviews.

[62]  D. Lewis,et al.  Molecular modelling of cytochrome CYP1A1: a putative access channel explains differences in induction potency between the isomers benzo(a)pyrene and benzo(e)pyrene, and 2- and 4-acetylaminofluorene. , 1994, Toxicology letters.

[63]  Gunnar Johanson,et al.  The Use of Biokinetics and in Vitro Methods in Toxicological Risk Evaluation , 1996 .

[64]  Yin-tak Woo,et al.  Carcinogenicity of organophosphorus pesticides/compounds: An analysis of their structure‐activity relationships 1 , 1996 .

[65]  J E Ridings,et al.  Computer prediction of possible toxic action from chemical structure: an update on the DEREK system. , 1996, Toxicology.