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Updated: Jun 19, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Predicting the toxic potential of drugs and chemicals in silico
Angelo Vedani1, Markus A Lill, Max Dobler
1Biographics Laboratory 3R, Basel, Switzerland.
Abstract:
Based on the 3D structure of the target protein (ERalphabeta, AR, PPARgamma, TRalphabeta, GR; CYP3A4) or a surrogate thereof (AhR), the Biographics Laboratory 3R has generated a series of virtual test kits and validated them against 693 compounds. In a pilot project (ToxDataBase), both existing and new drugs or environmental chemicals can be screened for their endocrine-disrupting potential or the probability to trigger drug-drug interactions in silico. After peer testing (2007-8), it is planned to make the database available on the Internet.
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