Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Physicochemical and graph theoretical descriptors in developmental toxicity SAR: a comparative study.

O T Macina1, N B Sussman, H G Claycamp

  • 1Department of Environmental and Occupational Health, Graduate School of Public Health, University of Pittsburgh, 260 Kappa Drive, Pittsburgh, PA 15238 USA. macina+@pitt.edu

SAR and QSAR in Environmental Research
|May 1, 2001
PubMed
Summary

Related Concept Videos

You might also read

Related Articles

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

Sort by
Same author

Durable fear memories require PSD-95.

Molecular psychiatry·2014
Same author

Reader dislikes 'liberal feminist' view.

Canadian family physician Medecin de famille canadien·2011
Same author

The utility of structure-activity relationship (SAR) models for prediction and covariate selection in developmental toxicity: comparative analysis of logistic regression and decision tree models.

SAR and QSAR in environmental research·2004
Same author

Decision tree SAR models for developmental toxicity based on an FDA/TERIS database.

SAR and QSAR in environmental research·2003
Same author

Molecular epidemiology of human cancer: biomarkers of genotoxic exposure and susceptibility.

Journal of environmental pathology, toxicology and oncology : official organ of the International Society for Environmental Toxicology and Cancer·2002
Same author

Proteomics of multiprotein complexes: answering fundamental questions in neuroscience.

Trends in biotechnology·2002

Physicochemical and graph theoretical parameters can predict developmental toxicity in mice. Consistent features were identified, showing equal utility for both parameter types in structure-activity relationship modeling.

Area of Science:

  • Toxicology
  • Computational Chemistry
  • Cheminformatics

Background:

  • Chemicals can harm developing fetuses, causing various adverse outcomes.
  • Understanding structure-activity relationships (SAR) is crucial for predicting and preventing developmental toxicity.

Purpose of the Study:

  • To investigate the utility of physicochemical and graph theoretical parameters for SAR modeling of developmental toxicity.
  • To assess the consistency of features identified across different modeling approaches.

Main Methods:

  • Utilized data from the Chernoff-Kavlock in vivo mouse assay for developmental toxicity.
  • Calculated physicochemical (electronic, steric, transport) and graph theoretical (indices) parameters.
  • Employed linear discriminant analysis, decision trees, and neural networks with random sampling for model building and validation.

Related Experiment Videos

Main Results:

  • Identified consistent features predictive of developmental toxicity.
  • Demonstrated that both physicochemical and graph theoretical parameters offer comparable utility in SAR modeling.
  • Found no significant advantage of specific model-building procedures in predictive performance.

Conclusions:

  • Physicochemical and graph theoretical parameters are valuable tools for predicting developmental toxicity.
  • Consistent SAR features can be identified using computational approaches.
  • Both parameter types exhibit equal potential for developing predictive models of developmental toxicity.