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

Library design using BCUT chemistry-space descriptors and multiple four-point pharmacophore fingerprints:

J S Mason1, B R Beno

  • 1Department of Macromolecular Structure and Biopharmaceuticals, Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 4000, Princeton, NJ 08543, USA. jonathan.mason@bms.com

Journal of Molecular Graphics & Modelling
|January 6, 2001
PubMed
Summary

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

Resource limitation and responses to rivals in males of the fruit fly Drosophila melanogaster.

Journal of evolutionary biology·2016
Same author

Design of reflection retarders by use of nonnegative film-substrate systems.

Journal of the Optical Society of America. A, Optics, image science, and vision·2005
Same author

3-D pharmacophores in drug discovery.

Current pharmaceutical design·2001
Same author

Library design and virtual screening using multiple 4-point pharmacophore fingerprints.

Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing·2000
Same author

Design and structure-activity relationships of potent and selective inhibitors of blood coagulation factor Xa.

Journal of medicinal chemistry·1999
Same author

New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures.

Journal of medicinal chemistry·1999

This study introduces novel 3D pharmacophore fingerprint applications for designing diverse chemical libraries and enhancing virtual screening. A simulated annealing approach optimizes reagent selection for better product diversity and pharmacophore matching.

Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Drug Discovery

Background:

  • Traditional drug discovery relies on identifying lead compounds through screening.
  • Combinatorial chemistry enables the rapid synthesis of large compound libraries.
  • Pharmacophore modeling is crucial for understanding drug-target interactions.

Purpose of the Study:

  • To present new applications of 3D pharmacophore fingerprints in library design and virtual screening.
  • To demonstrate a simulated annealing process for optimizing combinatorial reagent selection.
  • To introduce an extension of the pharmacophore method incorporating target site shape for structure-based design.

Main Methods:

  • Utilizing multiple 4-point 3D pharmacophore fingerprints.

Related Experiment Videos

  • Applying simulated annealing for combinatorial reagent selection.
  • Optimizing product diversity in BCUT chemistry space and pharmacophore space.
  • Incorporating target site shape as a constraint in structure-based design.
  • Quantifying docking by matching pharmacophoric hypotheses.

    • Main Results:

    • Demonstrated feasibility of simulated annealing for optimizing library design.
    • Showcased the advantage of using customized chemistry spaces.
    • Enabled quantitative assessment of docking based on pharmacophore matching.
    • Designed an example combinatorial library using Ugi condensation for a serine protease active site.

    Conclusions:

    • 3D pharmacophore fingerprints offer powerful tools for combinatorial library design and virtual screening.
    • Simulated annealing is effective for optimizing reagent selection and library diversity.
    • Structure-based design can be enhanced by incorporating target site shape constraints.
    • This integrated approach facilitates the design of targeted compound libraries for specific biological targets.