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We feature here, as the bucket list paper, one of first papers to publish in this key area by John Ashby, but in fact there are number of vital publications. Observations and testing results in the critical Ames assay were taken by the likes of Ashby and Tennant to derive and categorize a set of structural alerts for DNA reactivity that can identify potentially mutagenic compounds. There is some danger in doing this as Ashby states in his paper “It is obviously dangerous to simplify so complex an issue as chemical-structure/biological-activity relationships in chemical carcinogenicity and mutagenicity.”  None the less it is important to know which chemical groups frequently cause this type of toxicity to ensure correct screening and due process; avoiding them altogether is best.

We include a few other papers that work further to increase knowledge and develop computer models to predict tox. The tables in these papers should be printed out and stuck on the wall above your desk!


“Fundamental structural alerts to potential carcinogenicity or non-carcinogenicity” Ashby Environ. Mutagen. (1985),7, 919-921


This paper uses corresponding Ames test data (2401 mutagens and 1936 non-mutagens) to construct new criteria and alerts. SMARTS string representations of the specific toxicophores are available in the Supplementary Information:


“Derivation and Validation of Toxicophores for Mutagenicity Prediction” Kazius, McGuire, Bursi J. Med. Chem. (2005), 48, 312-320


And in vivo rat studies

“Structure−Activity Relationship Analysis of Rat Mammary Carcinogens” Cunningham, Moss, Lype, Qian, Qamar & Cunningham Chem. Res. Toxicol. (2008), 21, 10, 1970-1982


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