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Related Experiment Video

Updated: Mar 19, 2026

In Vivo Alkaline Comet Assay and Enzyme-modified Alkaline Comet Assay for Measuring DNA Strand Breaks and Oxidative DNA Damage in Rat Liver
10:38

In Vivo Alkaline Comet Assay and Enzyme-modified Alkaline Comet Assay for Measuring DNA Strand Breaks and Oxidative DNA Damage in Rat Liver

Published on: May 4, 2016

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QSAR Models at the US FDA/NCTR.

Huixiao Hong1, Minjun Chen2, Hui Wen Ng2

  • 1Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR, 72079, USA. huixiao.hong@fda.hhs.gov.

Methods in Molecular Biology (Clifton, N.J.)
|June 18, 2016
PubMed
Summary
This summary is machine-generated.

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Quantitative Structure-Activity Relationship (QSAR) models are advancing for drug discovery and regulatory science. The FDA develops chemical databases and computational tools to build reliable QSAR models for product safety evaluation.

Area of Science:

  • Computational chemistry and toxicology
  • Drug discovery and development
  • Regulatory science

Background:

  • Quantitative Structure-Activity Relationship (QSAR) has a long history in scientific research and industry drug discovery.
  • QSAR technologies are rapidly evolving, showing promise for applications in regulatory science.
  • The U.S. Food and Drug Administration (FDA) has invested in creating chemical databases and computational algorithms to support reliable QSAR model development.

Purpose of the Study:

  • To describe FDA-developed chemical databases relevant to QSAR.
  • To highlight computational technologies used by the FDA for QSAR model development.
  • To summarize QSAR models created for the safety assessment of FDA-regulated products.

Main Methods:

  • Utilized databases such as Endocrine Disruptor Knowledge Base (EDKB), Estrogenic Activity Database (EADB), Liver Toxicity Knowledge Base (LTKB), and Chemical Evaluation and Risk Estimation System (CERES).
Keywords:
DatabasesEndocrine disruptorsFDALiver toxicity

Related Experiment Videos

Last Updated: Mar 19, 2026

In Vivo Alkaline Comet Assay and Enzyme-modified Alkaline Comet Assay for Measuring DNA Strand Breaks and Oxidative DNA Damage in Rat Liver
10:38

In Vivo Alkaline Comet Assay and Enzyme-modified Alkaline Comet Assay for Measuring DNA Strand Breaks and Oxidative DNA Damage in Rat Liver

Published on: May 4, 2016

16.3K
  • Employed the Mold(2) program for calculating a comprehensive set of molecular descriptors.
  • Applied the decision forest algorithm for the development of QSAR models.

    • Main Results:

    • Description of key FDA-developed databases for chemical efficacy and safety data.
    • Overview of computational tools, including molecular descriptor calculation and QSAR modeling algorithms.
    • Summary of established QSAR models for evaluating the safety of FDA-regulated products.

    Conclusions:

    • FDA's commitment to advancing QSAR through database and technology development.
    • The presented resources and methods support the creation of robust QSAR models.
    • QSAR models are valuable tools for the safety evaluation of regulated products.