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

Computational approaches for modeling human intestinal absorption and permeability.

Govindan Subramanian1, Douglas B Kitchen

  • 1Computer-Aided Drug Discovery Department, Albany Molecular Research, Inc., 21 Corporate Circle, P.O. Box 15098, Albany, NY 12212-5098, USA. gsubramanian@ttpharma.com

Journal of Molecular Modeling
|April 4, 2006
PubMed
Summary
This summary is machine-generated.

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

A humanized monoclonal antibody targeting an ectonucleotidase rescues cardiac metabolism and heart function after myocardial infarction.

Cell reports. Medicine·2024
Same author

Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside.

Journal of computational chemistry·2024
Same author

In Pursuit of an Allosteric Human Tropomyosin Kinase A (<i>h</i>TrkA) Inhibitor for Chronic Pain.

ACS medicinal chemistry letters·2021
Same author

Synthetic inhibitor leads of human tropomyosin receptor kinase A (<i>h</i>TrkA).

RSC medicinal chemistry·2021
Same author

Connecting the conformational behavior of cyclic octadepsipeptides with their ionophoric property and membrane permeability.

Organic & biomolecular chemistry·2020
Same author

Lead identification and characterization of hTrkA type 2 inhibitors.

Bioorganic & medicinal chemistry letters·2019

Computational models can predict human intestinal absorption (HIA) and Caco-2 cell permeability for new drug substances. Qualitative predictions show a 70% success rate, aiding drug formulation development.

Area of Science:

  • Pharmacokinetics
  • Computational Chemistry
  • Drug Discovery

Background:

  • Human intestinal absorption (HIA) is a critical factor influencing drug efficacy and formulation.
  • Accurate prediction of HIA and Caco-2 cell permeability is essential for efficient drug development.
  • Existing experimental methods for determining HIA and permeability can be time-consuming and resource-intensive.

Purpose of the Study:

  • To develop and evaluate computational models for predicting human intestinal absorption (HIA) and Caco-2 cell permeability.
  • To compare the performance of developed models with existing computational approaches.
  • To assess the reliability of these models for both quantitative and qualitative predictions in drug formulation.

Main Methods:

  • Development of quantitative structure-property relationship (QSPR) models using literature-derived datasets.

Related Experiment Videos

  • Careful curation of training and prediction sets to exclude actively transported compounds.
  • Validation of model performance against experimental data and comparison with other computational methods.

    • Main Results:

    • Several computational models were developed to predict HIA and Caco-2 cell permeability.
    • The statistical quality of the developed models was found to be comparable to existing methods.
    • Qualitative predictions demonstrated a success rate of approximately 70% when applied outside the training set.

    Conclusions:

    • Computational models can provide valuable predictions for HIA and Caco-2 cell permeability, aiding drug formulation.
    • While quantitative predictions require caution, qualitative predictions offer a reliable success rate.
    • Integrating data from various experimental sources may enhance the consistency of predictive models.