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

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures

P S Charifson1, J J Corkery, M A Murcko

  • 1Vertex Pharmaceuticals, 130 Waverly Street, Cambridge, Massachusetts 02139-4242, USA. paulc@vpharm.com

Journal of Medicinal Chemistry
|December 22, 1999
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

Some social aspects of day-case surgery.

Archives of disease in childhood·2010
Same author

Kinase chemogenomics: targeting the human kinome for target validation and drug discovery.

Mini reviews in medicinal chemistry·2004
Same author

Anterior resection for megarectosigmoid in congenital anorectal malformations.

Journal of pediatric surgery·2002
Same author

Cysts of the ejaculatory system--a treatable cause of recurrent epididymo-orchitis in children.

European journal of pediatric surgery : official journal of Austrian Association of Pediatric Surgery ... [et al] = Zeitschrift fur Kinderchirurgie·2002
Same author

Postoperative pneumatosis intestinalis in infants does not automatically preclude enteral feeding.

Journal of pediatric surgery·2001
Same author

Single-system ectopic ureter: a 15-year review.

Pediatric surgery international·2001

Consensus scoring, combining multiple computational methods, significantly improves the identification of active enzyme inhibitors. This approach enhances accuracy and reduces false positives in drug discovery.

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Biochemistry

Background:

  • Identifying effective enzyme inhibitors is crucial for drug development.
  • Individual computational scoring functions have limitations in accurately predicting inhibitor activity.
  • Enzyme targets include p38 MAP kinase, inosine monophosphate dehydrogenase, and HIV protease.

Purpose of the Study:

  • To evaluate the effectiveness of combining multiple scoring functions using a consensus approach.
  • To assess the ability of consensus scoring to discriminate between active and inactive enzyme inhibitors.
  • To analyze the performance of different docking methods and scoring functions.

Main Methods:

  • Extensive computational study involving docking 3D structures.

Related Experiment Videos

  • Utilized two docking methods and thirteen scoring functions.
  • Employed an intersection-based consensus approach for scoring function combination.

    • Main Results:

    • Consensus scoring significantly enhanced the discrimination between active and inactive enzyme inhibitors.
    • The study identified specific scoring functions that perform well individually and in combination.
    • Consensus scoring dramatically reduced false positives compared to individual scoring functions.

    Conclusions:

    • Combining scoring functions via consensus approach is a powerful strategy for improving hit-rates in drug discovery.
    • This method offers a more reliable way to identify potential drug candidates.
    • The findings provide valuable insights for optimizing computational drug screening protocols.