Quantitative structure-activity relationship modeling of polycyclic aromatic hydrocarbon mutagenicity by classification methods based on holistic theoretical molecular descriptors

Ecotoxicology and Environmental Safety

Volumn 66, Issue 3, 2007, Pages 353-361

  Gramatica, Paola ^a   Papa, Ester ^a   Marrocchi, Assunta ^b   Minuti, Lucio ^b   Taticchi, Aldo ^b  

^a Department of Structural and Functional Biology   (Italy)

^b UNIVERSITY OF PERUGIA   (Italy)

Author keywords

Classification and regression tree (CART); Cyclopentaphenanthrenes; Holistic molecular descriptors; k nearest neighbors (k NN); Quantitative structure activity relationships; Salmonella reversion (Ames) test

Indexed keywords

POLYCYCLIC AROMATIC HYDROCARBON;

BACTERIUM; CARCINOGEN; GENETIC ALGORITHM; MODEL VALIDATION; MOLECULAR ANALYSIS; MUTAGENICITY; MUTATION; NEAREST NEIGHBOR ANALYSIS; PAH; QUANTITATIVE ANALYSIS; REGRESSION ANALYSIS; TOXICITY TEST;

ARTICLE; CHEMICAL STRUCTURE; CLASSIFICATION; GENETIC ALGORITHM; MUTAGENICITY; PERFORMANCE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SENSITIVITY AND SPECIFICITY; THEORETICAL MODEL;

ENVIRONMENTAL POLLUTANTS; MODELS, BIOLOGICAL; MOLECULAR STRUCTURE; MUTAGENS; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SALMONELLA TYPHIMURIUM;

SALMONELLA;

EID: 33846796237     PISSN: 01476513     EISSN: 10902414     Source Type: Journal    
DOI: 10.1016/j.ecoenv.2006.02.005     Document Type: Article

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