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

Differential molecular connectivity in data-base fragment searching.

L B Kier1, L H Hall

  • 1Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond 23298.

Pharmaceutical Research
|June 1, 1989
PubMed
Summary

This study introduces a novel method for coding molecular fragments using connectivity indices. This approach enables efficient searching and identification of specific molecular substructures within large datasets.

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

Dyadic interventions to promote physical activity and reduce sedentary behaviour: systematic review and meta-analysis.

Health psychology review·2018
Same author

Cellular automata modelling of biomolecular networks dynamics.

SAR and QSAR in environmental research·2010
Same author

QSAR modeling based on structure-information for properties of interest in human health.

SAR and QSAR in environmental research·2005
Same author

E-state modeling of fish toxicity independent of 3D structure information.

SAR and QSAR in environmental research·2003
Same author

Issues in representation of molecular structure the development of molecular connectivity.

Journal of molecular graphics & modelling·2002
Same author

Molecular connectivity: intermolecular accessibility and encounter simulation.

Journal of molecular graphics & modelling·2002

Area of Science:

  • * Computational chemistry
  • * Cheminformatics
  • * Molecular modeling

Background:

  • * Molecular fragments are key components in understanding chemical structures and properties.
  • * Existing methods for fragment identification can be computationally intensive.
  • * Molecular connectivity indices offer a way to numerically represent molecular structure.

Purpose of the Study:

  • * To develop a general scheme for coding molecular fragments.
  • * To enable efficient searching of molecular fragments based on their connectivity.
  • * To provide a method for associating numerical codes with specific molecular substructures.

Main Methods:

  • * Coding molecular fragments using differences between simple and valence connectivity indices of a specific order.

Related Experiment Videos

  • * Utilizing these numerical codes to search a database of stored fragment values.
  • * Employing molecular connectivity calculations to generate the indices.

    • Main Results:

    • * A numerical descriptor was developed to represent molecular fragments.
    • * The method allows for the identification of fragments based on calculated connectivity values.
    • * Illustrative examples demonstrate the practical application of the coding and searching scheme.

    Conclusions:

    • * The described scheme provides an effective way to code and search molecular fragments.
    • * This method enhances the efficiency of substructure identification in chemical databases.
    • * The approach integrates molecular connectivity calculations for fragment analysis.