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Classification of scaffold-hopping approaches.

Hongmao Sun1, Gregory Tawa, Anders Wallqvist

  • 1Biotechnology HPC Software Applications Institute, Telemedicine and Advanced Technology Research Center, US Army Medical Research and Materiel Command, Fort Frederick, MD 21702, USA. hongmao.sun@nih.gov

Drug Discovery Today
|November 8, 2011
PubMed
Summary

Scaffold hopping is a drug discovery strategy to find new compounds with better properties. This review classifies scaffold hopping methods and discusses their advantages, limitations, and supporting software.

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Area of Science:

  • Medicinal Chemistry
  • Drug Discovery
  • Computational Chemistry

Background:

  • Drug discovery aims to find novel compounds with desired biological activity and pharmacological properties.
  • Scaffold hopping is a key strategy used by medicinal chemists to achieve these goals by identifying compounds with similar activity but different chemical structures.
  • This approach is crucial for overcoming patent limitations and improving drug efficacy and safety.

Purpose of the Study:

  • To classify scaffold hopping into major categories.
  • To review the structural diversity and properties of scaffolds in each category.
  • To discuss the benefits and drawbacks of different scaffold hopping step sizes.
  • To summarize computational tools that aid scaffold hopping.

Main Methods:

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  • Classification of scaffold hopping into four categories: heterocycle replacement, ring opening/closure, peptidomimetics, and topology-based hopping.
  • Review of structural variations between original and resulting scaffolds for each category.
  • Analysis of small, medium, and large-step scaffold hopping strategies.
  • Compilation of commonly used software for scaffold hopping.

Main Results:

  • Scaffold hopping can be categorized into distinct structural modification types.
  • Each category exhibits unique patterns of structural diversity in scaffolds.
  • The size of the scaffold hop (small, medium, large) influences the resulting compound's properties and novelty.
  • Various software tools are available to support different scaffold hopping techniques.

Conclusions:

  • Scaffold hopping is a versatile strategy for generating novel drug candidates with improved properties.
  • Understanding the different categories and step sizes is essential for effective application.
  • Computational tools significantly enhance the efficiency and success rate of scaffold hopping in drug discovery.