An in silico method for predicting ames activities of primary aromatic amines by calculating the stabilities of nitrenium ions

Journal of Chemical Information and Modeling

Volumn 50, Issue 2, 2010, Pages 274-297

  Bentzien, Jörg ^a   Hickey, Eugene R ^a   Kemper, Raymond A ^b   Brewer, Mark L ^c   Dyekjaer, Jane D ^c   East, Stephen P ^c   Whittaker, Mark ^c  

^a Structural Research Group   (United States)

^b BOEHRINGER INGELHEIM PHARMACEUTICALS INC   (United States)

^c EVOTEC UK LTD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; AROMATIZATION; CALCULATIONS; DESIGN FOR TESTABILITY; FORECASTING; IONS; MOLECULES; QUANTUM THEORY; STABILITY;

CONTINUOUS SPECTRUM; ELECTROSTATIC PROPERTIES; PRIMARY AROMATIC AMINES; QUANTUM-MECHANICAL CALCULATION; RELATIVE STABILITIES; SENSITIVITY AND SPECIFICITY; STABILITY CALCULATION; TRANSIENT FORMATION;

AMINES;

AMINE;

ARTICLE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; FACTUAL DATABASE; MUTAGEN TESTING; PHYSICAL CHEMISTRY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

AMINES; COMPUTATIONAL BIOLOGY; DATABASES, FACTUAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MUTAGENICITY TESTS; PHYSICOCHEMICAL PROCESSES; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 77649217972     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900378x     Document Type: Article

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