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Related Experiment Video

Updated: Feb 8, 2026

An Intestine/Liver Microphysiological System for Drug Pharmacokinetic and Toxicological Assessment

An Intestine/Liver Microphysiological System for Drug Pharmacokinetic and Toxicological Assessment

Published on: December 3, 2020

Computational Toxicology and Drug Discovery.

Catrin Hasselgren^1,2, Glenn J Myatt³

¹PureInfo Discovery Inc., Albuquerque, NM, USA. catrin@pureinfodiscovery.com.

Methods in Molecular Biology (Clifton, N.J.)

|June 24, 2018

Summary

Computational toxicology, initially used for predicting bacterial mutagenicity, now aids drug discovery across all phases. These methods complement traditional testing for comprehensive risk assessment.

Keywords:

Computational toxicology Drug discovery Hit identification Lead identification Lead optimization

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Area of Science:

Pharmacology
Toxicology
Drug Discovery

Background:

Computational toxicology emerged in the early 2000s for specific predictions like bacterial mutagenicity and hERG inhibition.
The field has evolved significantly, tackling more complex challenges in drug development.

Purpose of the Study:

To provide an overview of computational toxicology in drug discovery and development.
To describe the application of these methods throughout the entire drug discovery and development pipeline.

Main Methods:

Strategic integration of computational toxicology into risk assessment processes.
Complementary use of computational methods alongside in vitro and in vivo studies.

Main Results:

Computational toxicology is applicable in all stages of drug discovery and development.
Applications range from early library profiling to assessing mutagenic impurities and degradants.

Conclusions:

Computational toxicology is a vital tool for modern drug discovery and development.
These methods enhance risk assessment and support life-cycle management of pharmaceutical products.