Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Toxicity Testing in Animals

Toxicity Testing in Animals

Toxicity tests in animals are grounded on two main assumptions: first, the effects observed in laboratory animals can be extrapolated to humans, especially when adjusted for body surface area; second, high-dose exposure in animals is essential to identify potential human hazards from lower doses. This is based on the quantal dose-response concept, which faces the challenge of extrapolating results from relatively few test animals to much larger human populations. For example, a 0.01% incidence...

Toxicokinetics: Overview

Toxicokinetics: Overview

Studies that assess how a drug is absorbed, distributed, metabolized, and excreted (ADME) at toxic doses are termed toxicokinetics. Understanding toxicokinetics helps predict adverse drug reactions (ADRs) and manage toxicity in humans.Toxicokinetics differs from pharmacokinetics mainly in the dose levels studied, with toxicokinetics focusing on higher toxic doses. The kinetics at these levels can be non-linear due to altered physiological processes. Toxicodynamics examines the relationship...

Structure-Activity Relationships and Drug Design

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Mutagenicity of EAT-positive NDSRIs in HepaRG spheroids.

NAM journal·2026

Same author

Adjusting the Preincubation Conditions to Enhance the Ames Test for Detecting the Mutagenicity of N-Nitrosamines.

Environmental and molecular mutagenesis·2026

Same author

Potential for Computational Genotoxicity: A Report on Symposium 3 of the 53rd Annual Meeting of the Japanese Environmental Mutagen and Genome Society (JEMS), 2024.

Genes and environment : the official journal of the Japanese Environmental Mutagen Society·2026

Same author

Toxicological mechanisms: moving forward with artificial intelligence.

Toxicology mechanisms and methods·2025

Same author

Advancing alternative methods to reduce animal testing.

Science (New York, N.Y.)·2024

Same author

Optimizing the detection of N-nitrosamine mutagenicity in the Ames test.

Regulatory toxicology and pharmacology : RTP·2024

Same journal

The use of natural language processing in predictive toxicology.

Expert opinion on drug metabolism & toxicology·2026

Same journal

An update on beta-lactam-beta-lactamase inhibitor combinations for the treatment of carbapenem-resistant gram-negative pathogens.

Expert opinion on drug metabolism & toxicology·2026

Same journal

Optimizing tamoxifen therapy in breast cancer: a narrative review of dose escalation in patients with CYP2D6 polymorphisms.

Expert opinion on drug metabolism & toxicology·2026

Same journal

Effect of concomitant rifampin and clarithromycin on elexacaftor-tezacaftor-ivacaftor using a physiologically based pharmacokinetic (PBPK) modeling approach.

Expert opinion on drug metabolism & toxicology·2026

Same journal

Gastrointestinal bleeding risk among antithrombotics users: a propensity score matched study of drug classes.

Expert opinion on drug metabolism & toxicology·2026

Same journal

Complex <i>in vitro</i> model developers' perspective on advanced hepatic <i>in vitro</i> culture methods for predictive drug safety.

Expert opinion on drug metabolism & toxicology·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Jun 17, 2026

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Published on: February 10, 2023

A structural feature-based computational approach for toxicology predictions.

Luis G Valerio¹, Chihae Yang, Kirk B Arvidson

¹Informatics and Computational Safety Analysis Staff, Science and Research Staff, US Food and Drug Administration, Center for Drug Evaluation and Research, Office of Pharmaceutical Science, 10903 New Hampshire Avenue, Silver Spring, MD 20993-0002, USA. Luis.Valerio@fda.hhs.gov

Expert Opinion on Drug Metabolism & Toxicology

|January 16, 2010

Summary

This summary is machine-generated.

Quantitative structure-activity relationship (QSAR) software aids drug safety and discovery by predicting toxicity. The Leadscope Model Applier shows promise, but transparency issues with proprietary training sets require further development for robust validation.

More Related Videos

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Related Experiment Videos

Last Updated: Jun 17, 2026

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Published on: February 10, 2023

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Area of Science:

Chemoinformatics
Toxicology
Drug Discovery

Background:

Quantitative structure-activity relationship (QSAR) software is increasingly vital for evaluating pharmaceutical toxicities.
QSAR models predict preclinical/clinical endpoints, metabolism, pharmacokinetics, and toxicity mechanisms.
In silico tools support regulatory review and R&D prioritization.

Purpose of the Study:

To critically assess the capabilities of the Leadscope Model Applier technology.
To evaluate strengths and limitations of its chemoinformatics methods.
To explore its potential for chemical inference.

Main Methods:

Critical assessment of the Leadscope Model Applier.
Emphasis on chemoinformatics methodology.
Review of supporting literature dating back to 1983.

Main Results:

The Leadscope Model Applier utilizes structural feature-based QSAR models.
Potential for chemical inference exists if training sets are transparent.
Current lack of transparency due to proprietary training sets limits insight.

Conclusions:

Further research is needed for more stringently validated QSAR models.
Enhanced transparency in training sets is crucial.
Improved balance between model sensitivity and specificity is required.