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

Fuzzy pharmacophore models from molecular alignments for correlation-vector-based virtual screening.

Steffen Renner1, Gisbert Schneider

  • 1Johann Wolfgang Goethe-Universität, Institut für Organische Chemie und Chemische Biologie, Marie-Curie-Strasse 11, D-60439 Frankfurt, Germany.

Journal of Medicinal Chemistry
|September 3, 2004
PubMed
Summary

This study introduces a novel pharmacophore method for drug discovery. This approach enhances virtual screening efficiency and accuracy for identifying potential drug candidates like COX-2 and thrombin inhibitors.

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

Cell-type-focused compound screen in human organoids reveals CK1 inhibition protects cone photoreceptors from death.

Neuron·2026
Same author

Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization.

Nature communications·2025
Same author

Author Correction: Computer-assisted quantification of motile and invasive capabilities of cancer cells.

Scientific reports·2025
Same author

Selective inhibition of Mycobacterium tuberculosis GpsI unveils a novel strategy to target the RNA metabolism.

Nucleic acids research·2025
Same author

Discovery of 1,3,4-Oxadiazin-5-One Derivative CJ1-34 as a Partial ATP Synthase Inhibitor for CNS Applications.

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

Simple User-Friendly Reaction Format.

Molecular informatics·2025

Area of Science:

  • Computational chemistry
  • Medicinal chemistry
  • Drug discovery

Background:

  • Pharmacophore modeling is crucial for identifying drug candidates.
  • Existing methods may lack efficiency in large-scale virtual screening.
  • Integrating 3D molecular alignments can improve screening accuracy.

Purpose of the Study:

  • To present a new pharmacophore-based approach for compiling focused screening libraries.
  • To integrate 3D molecular alignments with correlation vector-based database screening.
  • To enhance the speed and accuracy of virtual screening for drug discovery.

Main Methods:

  • Developed a pharmacophore model using Gaussian-distributed feature densities with adjustable "fuzziness".
  • Transformed the pharmacophore model into a correlation vector for database screening.

Related Experiment Videos

  • Validated the approach through retrospective screening for cyclooxygenase 2 (COX-2) and thrombin ligands.

    • Main Results:

    • The fuzzy pharmacophore models achieved high enrichment factors (up to 39) in retrospective screening.
    • Intermediate degrees of fuzziness in pharmacophore models yielded optimal performance.
    • The proposed method outperformed traditional similarity searching for identifying ligands.

    Conclusions:

    • The fuzzy pharmacophore approach offers an effective strategy for focused library generation and virtual screening.
    • This method complements existing drug discovery tools, improving efficiency.
    • The approach demonstrates significant potential for identifying novel ligands for therapeutic targets.