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

Polarizability fields for use in three-dimensional quantitative structure-activity relationship (3D-QSAR).

M Bradley1, C L Waller

  • 1Scynexis Chemistry and Automation, Inc., P.O. Box 12878, Research Triangle Park, North Carolina 27709, USA. mary.bradley@scynexis.com

Journal of Chemical Information and Computer Sciences
|October 18, 2001
PubMed
Summary

This study introduces molecular polarizability fields as a powerful addition to 3D-QSAR (three-dimensional quantitative structure-activity relationship) modeling. These fields enhance predictions and provide insights for rational drug design.

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

Baseline characteristics of atopic eczema patients enrolled in seven European registries united in the TREatment of ATopic eczema (TREAT) registry taskforce.

Journal of the European Academy of Dermatology and Venereology : JEADV·2025
Same author

ATP1A3 related disease manifesting as rapid onset dystonia-parkinsonism with prominent myoclonus and exaggerated startle.

Parkinsonism & related disorders·2023
Same author

Systemic anti-inflammatory treatment of atopic dermatitis during conception, pregnancy and breastfeeding: Interdisciplinary expert consensus in Northern Europe.

Journal of the European Academy of Dermatology and Venereology : JEADV·2023
Same author

Moving into the red - a near infra-red optical probe for analysis of human neutrophil elastase in activated neutrophils and neutrophil extracellular traps.

Chemical communications (Cambridge, England)·2023
Same author

A record of microplastic in the marine nearshore waters of South Georgia.

Environmental pollution (Barking, Essex : 1987)·2022
Same author

Filaggrin mutations in relation to skin barrier and atopic dermatitis in early infancy.

The British journal of dermatology·2021

Area of Science:

  • Computational chemistry
  • Medicinal chemistry
  • Drug discovery

Background:

  • Comparative molecular field analysis (CoMFA) is a 3D-QSAR technique used in drug design.
  • CoMFA typically analyzes steric and electrostatic properties using probe atoms.
  • Previous studies suggest benefits from alternative or additional fields in CoMFA.

Purpose of the Study:

  • To introduce and evaluate a novel molecular potential field based on molecular polarizability.
  • To compare the predictive power of polarizability fields against standard CoMFA fields.
  • To assess the graphical descriptive capabilities of polarizability fields.

Main Methods:

  • Utilized semiempirically determined atomic polarizabilities to derive molecular potential fields.
  • Performed comparative studies using literature data sets.

Related Experiment Videos

  • Developed CoMFA models incorporating steric, electrostatic, and polarizability fields.

    • Main Results:

    • Molecular polarizability fields demonstrated high predictive capabilities.
    • These fields provided graphically descriptive insights into ligand-target interactions.
    • Polarizability fields served as effective supplements or potential surrogates for standard CoMFA fields.

    Conclusions:

    • Molecular polarizability fields are highly predictive and graphically descriptive.
    • These fields enhance rational drug design by complementing standard CoMFA analyses.
    • Polarizability fields offer a valuable alternative or supplement to traditional steric and electrostatic fields in 3D-QSAR.