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

Structure-based development of target-specific compound libraries.

Andrew J W Orry1, Ruben A Abagyan, Claudio N Cavasotto

  • 1Molsoft, 3366 N. Torrey Pines Ct Ste. 300, La Jolla, CA 92037, USA.

Drug Discovery Today
|April 4, 2006
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

Enhancing the Reliability of Integrated Consensus Strategies to Boost Docking-Based Screening Campaigns Using Publicly Available Docking Programs.

Molecular informatics·2025
Same author

Assessing the Robustness and Scalability of Machine Learning Methods to Accelerate Ultralarge High-Throughput Docking Campaigns.

ACS omega·2025
Same author

Lessons learnt from machine learning in early stages of drug discovery.

Expert opinion on drug discovery·2024
Same author

The Impact of Supervised Learning Methods in Ultralarge High-Throughput Docking.

Journal of chemical information and modeling·2023
Same author

How good are AlphaFold models for docking-based virtual screening?

iScience·2023
Same author

Machine Learning Toxicity Prediction: Latest Advances by Toxicity End Point.

ACS omega·2023

Choosing the right scaffolds is crucial for small-molecule drug discovery. Structure-based focused libraries, utilizing computational docking and structural biology, enhance drug development efficiency and success rates.

Area of Science:

  • Medicinal Chemistry
  • Drug Discovery
  • Computational Chemistry

Background:

  • Small-molecule drug discovery success hinges on selecting appropriate screening scaffolds from millions of compounds.
  • Developing new drugs for diverse diseases requires effective compound screening library design methods.
  • A growing trend involves creating focused libraries based on receptor structures.

Purpose of the Study:

  • To highlight the importance of scaffold selection in drug discovery.
  • To discuss the role of structure-based focused libraries in modern drug development.
  • To explain how advanced technologies facilitate the creation of targeted screening libraries.

Main Methods:

  • Leveraging high-throughput computational docking for library design.

Related Experiment Videos

  • Utilizing Nuclear Magnetic Resonance (NMR) and crystallography for structural insights.
  • Developing receptor-structure-based focused libraries.

    • Main Results:

    • Structure-based target-specific libraries reduce the number of compounds needing experimental testing.
    • These focused libraries improve the efficiency and cost-effectiveness of drug discovery.
    • The approach enhances the success rate by identifying more potent and specific drug binders.

    Conclusions:

    • The strategic design of compound screening libraries is paramount for successful drug discovery.
    • Advances in computational and structural biology enable the development of efficient, structure-based libraries.
    • Focused, structure-based libraries offer a promising strategy to accelerate the identification of novel therapeutics.