Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity.
A series of reactions of anilines and their metabolites have been treated with density functional theory to investigate if any of the computed energy changes correlate with mutagenicity.
Leach
Andrew G
AG
AstraZeneca Pharmaceuticals, 50S27 Mereside, Alderley Park, Macclesfield, UKSK10 4TG. Andrew.leach@astrazeneca.com
Cann
Rebecca
R
Tomasi
Simone
S
D000465:Algorithms; D000814:Aniline Compounds / Q000737:chemistry* / Q000633:toxicity; D008956:Models, Chemical; D009152:Mutagenicity Tests; D009153:Mutagens / Q000737:chemistry* / Q000633:toxicity; D013816:Thermodynamics
D000814:Aniline Compounds; D009153:Mutagens; C023650:aniline