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

Molecular recognition using a binary genetic search algorithm

A W Payne1, R C Glen

  • 1Management Services Division, Wellcome Research Laboratories, Beckenham, Kent, UK.

Journal of Molecular Graphics
|June 1, 1993
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

IonFlow: a galaxy tool for the analysis of ionomics data sets.

Metabolomics : Official journal of the Metabolomic Society·2021
Same author

Findings of the challenge to predict aqueous solubility.

Journal of chemical information and modeling·2009
Same author

The effect of haem in red and processed meat on the endogenous formation of N-nitroso compounds in the upper gastrointestinal tract.

Carcinogenesis·2006
Same author

Diversity oriented synthesis: a challenge for synthetic chemists.

Ernst Schering Research Foundation workshop·2006
Same author

Ligand-protein docking: cancer research at the interface between biology and chemistry.

Current medicinal chemistry·2003
Same author

Solution-Phase parallel synthesis of 5-carboxamido 1-benzyl-3-(3-dimethylaminopropyloxy)-1H-pyrazoles as activators of soluble guanylate cyclase with improved oral bioavailability.

Bioorganic & medicinal chemistry letters·2001
Same journal

HOLE: a program for the analysis of the pore dimensions of ion channel structural models.

Journal of molecular graphics·1996
Same journal

Analytically defined surfaces to analyze molecular interaction properties.

Journal of molecular graphics·1996
Same journal

Prediction of high-frequency electron paramagnetic resonance spectra of spin S = 3/2, 5/2 systems.

Journal of molecular graphics·1996
Same journal

Affecting the activity of soybean lipoxygenase-1.

Journal of molecular graphics·1996
Same journal

Why spin = 1, 2 species have no electron paramagnetic resonance signal under normal conditions: possible detection by electron paramagnetic resonance at frequency close to D value?

Journal of molecular graphics·1996
Same journal

Knowledge-based modeling of a legume lectin and docking of the carbohydrate ligand: the Ulex europaeus lectin I and its interaction with fucose.

Journal of molecular graphics·1996
See all related articles

A novel genetic algorithm optimizes molecular similarity, pharmacophore elucidation, and conformation. This computational method efficiently determines near-optimum molecular structures and orientations for various applications.

Area of Science:

  • Computational Chemistry
  • Cheminformatics
  • Bioinformatics

Background:

  • Molecular similarity, pharmacophore elucidation, and conformation determination are crucial in drug discovery and molecular modeling.
  • Existing methods may face challenges in efficiently exploring complex conformational spaces.

Purpose of the Study:

  • To develop and apply a novel genetic algorithm for molecular similarity, pharmacophore elucidation, and conformation determination.
  • To efficiently search for optimal molecular conformations and orientations based on defined constraints.

Main Methods:

  • A genetic algorithm utilizing binary representation for molecular position and conformation.
  • Application of genetic operators: crossover, mutation, and selection.
  • Fitting molecular conformations and orientations to user-defined constraints (e.g., distances, electrostatic potential, volume overlap).

Related Experiment Videos

Main Results:

  • Successful determination of near-optimum molecular conformations and orientations.
  • Application to problems with up to 30 degrees of freedom.
  • Demonstrated effectiveness in addressing molecular similarity and pharmacophore elucidation challenges.

Conclusions:

  • The developed genetic algorithm provides an efficient computational approach for complex molecular modeling tasks.
  • This method facilitates the accurate determination of molecular conformation and orientation, aiding in molecular design and analysis.