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

Current computational tools for de novo ligand design

H J Böhm1

  • 1F Hoffmann-La Roche Ltd, Pharmaceuticals Division, Basel, Switzerland. hans-joachim.boehm@roche.com

Current Opinion in Biotechnology
|August 1, 1996
PubMed
Summary

New algorithms for computational de novo ligand design are available. Empirical scoring functions help prioritize structures, with successful applications now being reported.

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

Studying the deformation of arachnid slit sensilla by a fracture mechanical approach.

Journal of biomechanics·2005
Same author

Structure-based approaches in modern drug discovery research.

Ernst Schering Research Foundation workshop·2001
Same author

Structure-based library design: molecular modelling merges with combinatorial chemistry.

Current opinion in chemical biology·2000
Same author

Development of filter functions for protein-ligand docking.

Journal of molecular graphics & modelling·1999
Same author

Combinatorial docking and combinatorial chemistry: design of potent non-peptide thrombin inhibitors.

Journal of computer-aided molecular design·1999
Same author

Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs.

Journal of computer-aided molecular design·1998

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Bioinformatics

Background:

  • De novo ligand design is crucial for identifying novel drug candidates.
  • Advancements in computational methods are accelerating the design process.

Purpose of the Study:

  • To introduce and evaluate recent algorithms for computational de novo ligand design.
  • To highlight the utility of empirical scoring functions in structure prioritization.

Main Methods:

  • Development and application of novel computational algorithms.
  • Utilizing empirical scoring functions for structure evaluation.

Main Results:

  • Several new algorithms for de novo ligand design have been proposed.
  • Empirical scoring functions demonstrate effectiveness in prioritizing generated structures.
  • Initial successful applications of these methods have been documented.

Conclusions:

  • The integration of new algorithms and scoring functions enhances computational ligand design.
  • These advancements show promise for accelerating the discovery of new therapeutic agents.

Related Experiment Videos