In silico screening of chemicals for bacterial mutagenicity using electrotopological E-state indices and MDL QSAR software

Regulatory Toxicology and Pharmacology

Volumn 43, Issue 3, 2005, Pages 313-323

  Contrera, Joseph F ^a   Matthews, Edwin J ^a   Kruhlak, Naomi L ^a   Benz, R Daniel ^a  

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

Author keywords

Drug development; E state indices; Electrotopological; In silico screening; Mutagenicity; Predictive toxicology; QSAR; Salmonella; Setubal principles

Indexed keywords

ANALYTIC METHOD; ARTICLE; BACILLUS SUBTILIS; BACTERIAL MUTATION; BACTERIAL STRAIN; COMPUTER MODEL; COMPUTER PROGRAM; DISCRIMINANT ANALYSIS; ESCHERICHIA COLI; GENE MUTATION; NONHUMAN; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SALMONELLA TYPHIMURIUM; SCREENING TEST; SENSITIVITY AND SPECIFICITY; VALIDATION PROCESS;

ALGORITHMS; BACTERIA; COMPUTER SIMULATION; DATABASES, GENETIC; ESCHERICHIA COLI; MODELS, STATISTICAL; MUTAGENICITY TESTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS; SALMONELLA TYPHIMURIUM; SOFTWARE; UNITED STATES; UNITED STATES ENVIRONMENTAL PROTECTION AGENCY; UNITED STATES FOOD AND DRUG ADMINISTRATION;

BACILLUS SUBTILIS; BACTERIA (MICROORGANISMS); ESCHERICHIA COLI; SALMONELLA; SALMONELLA TYPHIMURIUM;

EID: 27744582712     PISSN: 02732300     EISSN: 10960295     Source Type: Journal    
DOI: 10.1016/j.yrtph.2005.09.001     Document Type: Article

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