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Overview of T.E.S.T. (Toxicity Estimation Software Tool)
Citation:
Martin, T. Overview of T.E.S.T. (Toxicity Estimation Software Tool). Topics on Data Mining and QSPR: theory, applications, and publishing, Mexico CityM, June 18 - 21, 2017.
Impact/Purpose:
The purpose of this talk to give an overview of T.E.S.T. to academic researchers in Mexico to promote the use of EPA toxicity estimation tools.
Description:
This talk provides an overview of T.E.S.T. (Toxicity Estimation Software Tool). T.E.S.T. predicts toxicity values and physical properties using a variety of different QSAR (quantitative structure activity relationship) approaches including hierarchical clustering, group contribution, and nearest neighbors. T.E.S.T. utilizes several applicability domain measures including the model ellipsoid, Rmax, and fragment constraints. T.E.S.T. can estimate a variety of toxicity endpoints including acute fathead minnow toxicity, bioaccumulation and mutagenicity. T.E.S.T. can also estimate several physical properties including boiling point, density, and viscosity. The talk also includes a tutorial for using the software with several examples.