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Journal / Bioengineering / In Silico Modeling Method for Computational…
JoVE Journal
Bioengineering

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JoVE Journal Bioengineering
In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors
 
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In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

Article DOI: 10.3791/60054-v • 05:47 min • August 28th, 2019
August 28th, 2019 •
1, 1, 1, 1
1KIST Europe Forschungsgesellschaft mbH

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Quantitative structure-activity relationship (QSAR) modeling is a representative bioinformatics-assisted method in toxicological screening. This protocol demonstrates how to computationally assess the risks of endocrine disruptors (EDs) in aquatic environments. Utilizing the OECD QSAR Toolbox, the protocol implements an in silico assay for analyzing toxicity of EDs in fish.

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Keywords: In Silico Modeling Computational Aquatic Toxicology Endocrine Disruptors QSAR Toolbox OECD Software-based Approach Toxicity Prediction Acute Ecotoxicity Assessment User-friendly CAS Number SMILES Batch Processing Profiling 2D/3D QSAR Data Collection Experimental Data Endpoint Analysis
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