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Related Experiment Videos

Fragment screening: an introduction.

Andrew R Leach1, Michael M Hann, Jeremy N Burrows

  • 1GlaxoSmithKline Research and Development, Gunnels Wood Road, Stevenage, Herts, UK.

Molecular Biosystems
|December 13, 2006
PubMed
Summary
This summary is machine-generated.

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Fragment-based screening offers a novel approach to drug discovery lead generation, exploring unique chemical space and identifying weak hits for optimization. While challenges exist, this method can uncover intractable targets and lead to optimized drug candidates.

Area of Science:

  • Drug Discovery and Development
  • Medicinal Chemistry
  • Fragment-Based Drug Discovery

Background:

  • Fragment-based screening is an emerging strategy in drug discovery lead generation.
  • It complements traditional high-throughput screening (HTS) by exploring chemical space with smaller molecules.
  • Different organizations employ varied philosophies and methodologies for fragment screening.

Purpose of the Study:

  • To introduce the theoretical and practical aspects of fragment-based methods in drug discovery.
  • To discuss the concept of lead-likeness in the context of fragment screening.
  • To highlight the advantages and challenges of fragment screening strategies.

Main Methods:

  • Screening fragment sets at higher concentrations (e.g., 100 microM) alongside HTS at lower concentrations (e.g., 10 microM).

Related Experiment Videos

  • Utilizing biophysical techniques like Nuclear Magnetic Resonance (NMR) and X-ray crystallography for hit validation and optimization.
  • Searching for 'privileged structures' within fragment screening data and other databases.

    • Main Results:

    • Fragment screening provides valuable potency data in typically unexplored concentration ranges.
    • It can identify novel 'privileged structures' that can be further investigated.
    • Weak fragment hits often require significant synthetic effort for optimization to achieve desired potency.

    Conclusions:

    • Fragment-based approaches offer advantages in exploring new chemical space and identifying novel lead compounds, especially for intractable targets.
    • Challenges include the generally lower initial potency of fragments and the need for extensive post-screening optimization.
    • The field is maturing, with expectations of more successful drug candidates emerging from fragment-based strategies in the future.