Compound toxicity in bacteria plays a major role in synthetic biology and metabolic engineering as well as in the development of new antibacterial agents. Here, we screened a diversified chemical library of 166 compounds for toxicity in Escherichia coli. The resulting assay data was used to develop a toxicity predictor that we used to assess the toxicity of metabolites throughout the metabolome. We present here EcoliTox server, an E. coli toxicity prediction web server based on QSAR models.
The details can be found here: Planson, A.G., Carbonell, P., Paillard, E., Pollet, N., Faulon, J.L., Compound toxicity screening and structure-activity relationship modeling in Escherichia coli, Biotechnology & Bioengineering, 109(3): 846-850, 2012. | doi: 10.1002/bit.24356
Note: We do not maintain the server EcoliTox any longer, however toxicity predictions have been embeded in out latest version of RetroPath (see RetroPathRL page). The code is available in our GitHub repository @ https://github.com/brsynth/RetroPathRL or by writting JL Faulon @ Jean-Loup.Faulon@inrae.fr