title: Experimental testing of quantum mechanical predictions of mutagenicity: aminopyrazoles.
abstract: A computational method for predicting the likelihood of aromatic amines being active in the Ames test for mutagenicity was trialed on a set of aminopyrazoles. A virtual array of compounds was generated from the available sets of hydrazines and α-cyanoaldehydes (or ketones) and quantum mechanical calculations used to compute a probability of being active in the Ames test. The compounds selected for synthesis and testing were not based on the predictions and so spanned the range of predicted probabilities. The subsequently generated results of the Ames test were in good correspondence with the predictions and confirm this approach as a useful means of predicting likely mutagenic risk.
authors.affiliation: AstraZeneca , Alderley Park, Macclesfield, Cheshire SK10 4TG, United Kingdom. a.g.leach@ljmu.ac.uk
authors.forename: Andrew G
authors.initials: AG
authors.lastname: Leach
authors.forename: William
authors.initials: W
authors.lastname: McCoull
authors.forename: Andrew
authors.initials: A
authors.lastname: Bailey
authors.forename: Peter
authors.initials: P
authors.lastname: Barton
authors.forename: Christine
authors.initials: C
authors.lastname: Mee
authors.forename: Eleanor
authors.initials: E
authors.lastname: Rosevere
mesh_terms: D015394:Molecular Structure; D009152:Mutagenicity Tests; D011720:Pyrazoles / Q000737:chemistry / Q000633:toxicity*; D011789:Quantum Theory; D012486:Salmonella typhimurium / Q000187:drug effects*; D013329:Structure-Activity Relationship
chemical_list: D011720:Pyrazoles