Chemistry

   

Comment on "QSAR Modeling is not 'Push a Button and Find a Correlation': A Case Study of Toxicity of (Benzo-)triazoles on Algae"

Authors: Sierra Rayne

In their manuscript, Gramatica et al. [Mol. Inf. 2012, 31, 817-835] claim to conduct quantitative structure-activity relationship (QSAR) modeling on a suite of triazoles, benzotriazoles, and additional azo-aromatic compounds. However, a number of the compounds examined by these authors do not appear to be triazoles, benzotriazoles, or other azo-aromatic compounds. In some cases, the authors also appear to publish incorrect molecular structures which may affect the structural descriptors employed for QSAR development.

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[v1] 2013-04-22 22:24:14

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