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Updated: Jul 17, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Integration of computational analysis as a sentinel tool in toxicological assessments
G M Pearl1, S Livingston-Carr, S K Durham
1Discovery Safety Optimization, Bristol-Myers Squibb, Princeton, NJ 08543-4000, USA.
Abstract:
Computational toxicity modeling can have significant impact in the drug discovery process, especially when utilized as a sentinel filter for common drug safety liabilities, such as mutagenicity, carcinogenicity and teratogenicity. This review will focus on the strengths and limitations of the current computational models for predicting these drug safety liabilities, and the various strategies for incorporating these predictive models into the drug discovery process.
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