Comparison of MC4PC and MDL-QSAR rodent carcinogenicity predictions and the enhancement of predictive performance by combining QSAR models

Regulatory Toxicology and Pharmacology

Volumn 49, Issue 3, 2007, Pages 172-182

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

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

Author keywords

Carcinogenicity; Chemoinformatics; Consensus prediction; Discriminant analysis; E state; In silico; Predictive toxicology; QSAR; Topological descriptors

Indexed keywords

1 (5 NITRO 2 FURFURYLIDENEAMINO) 2 IMIDAZOLIDINONE; METOPROLOL; MISOPROSTOL; MOMETASONE FUROATE; NAPROXEN; NATAMYCIN; NIFEDIPINE; OFLOXACIN; PENTOXIFYLLINE; PROPYLTHIOURACIL; RAPAMYCIN; SELEGILINE; SPIRAPRIL; TEMAZEPAM; TERBUTALINE; TERFENADINE; TESTOSTERONE; THIRAM; TIZANIDINE; TOLAZAMIDE; TOLMETIN; TOLONIUM CHLORIDE; TRAVOPROST; TRIAMCINOLONE; TRIAMTERENE; TRICHLOROETHYLENE; URETHAN; VINYLIDENE CHLORIDE; XYLENE; ZILEUTON;

ACCURACY; ALGORITHM; ANIMAL CELL; ANIMAL EXPERIMENT; ANIMAL MODEL; ANIMAL TISSUE; ARTICLE; CARCINOGENICITY; COMPUTER PREDICTION; COMPUTER PROGRAM; CONTROLLED STUDY; MC4PC SOFTWARE; MDL QSAR SOFTWARE; MOLECULAR MODEL; MOUSE; NONHUMAN; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RAT; REACTION OPTIMIZATION; ROC CURVE; SENSITIVITY AND SPECIFICITY; STATISTICAL ANALYSIS; VALIDATION PROCESS;

ANIMALS; CARCINOGENICITY TESTS; DATA INTERPRETATION, STATISTICAL; DATABASES, FACTUAL; MICE; MODELS, THEORETICAL; PHARMACEUTICAL PREPARATIONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RATS; SOFTWARE; TOXICITY TESTS, CHRONIC;

RODENTIA;

EID: 36148935631     PISSN: 02732300     EISSN: 10960295     Source Type: Journal    
DOI: 10.1016/j.yrtph.2007.07.001     Document Type: Article

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