An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions

Jörg Bentzien, Eugene R. Hickey, Raymond A. Kemper, Mark L. Brewer, Jane D. Dyekjær, Stephen P. East, Mark Whittaker. An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions. Journal of Chemical Information and Computer Sciences, 50(2):274-297, 2010. [doi]

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