Experimental
Testing of Quantum Mechanical Predictions
of Mutagenicity: Aminopyrazoles
- Publication date
- Publisher
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
