Avoidance of the Ames test liability for aryl-amines via computation

Bioorganic and Medicinal Chemistry

Volumn 19, Issue 10, 2011, Pages 3173-3182

  McCarren, Patrick ^a   Bebernitz, Gregory R ^a   Gedeck, Peter ^b   Glowienke, Susanne ^c   Grondine, Melissa S ^a   Kirman, Louise C ^a   Klickstein, Jacob ^a   Schuster, Herbert F ^a   Whitehead, Lewis ^a  

^a NOVARTIS INSTITUTES FOR BIOMEDICAL RESEARCH   (United States)

^b NOVARTIS PHARMA AG   (Switzerland)

^c Novartis Pharma AG   (Switzerland)

Author keywords

Ames; Aryl amines; Density functional theory; Nitrenium; Toxicity prediction

Indexed keywords

AROMATIC AMINE; NITRENIUM ION; UNCLASSIFIED DRUG;

ACCURACY; AMES TEST; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CONTROLLED STUDY; GENOTOXICITY; INTERMETHOD COMPARISON; MOLECULAR WEIGHT; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RELIABILITY; SENSITIVITY AND SPECIFICITY; SOLVATION; STATISTICAL ANALYSIS; THERMODYNAMICS; TOXICITY TESTING;

AMINES; COMPUTER SIMULATION; HUMANS; HYDROCARBONS, AROMATIC; MODELS, BIOLOGICAL; MUTAGENS; QUANTUM THEORY;

EID: 79956225574     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2011.03.066     Document Type: Article

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