Related Experiment Video
Updated: May 12, 2026

The Lambda Select cII Mutation Detection System
Published on: April 26, 2018
Experimental testing of quantum mechanical predictions of mutagenicity: aminopyrazoles
Andrew G Leach1, William McCoull, Andrew Bailey
1AstraZeneca , Alderley Park, Macclesfield, Cheshire SK10 4TG, United Kingdom. a.g.leach@ljmu.ac.uk
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.
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