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Related Experiment Videos

Can we rationally design promiscuous drugs?

Andrew L Hopkins1, Jonathan S Mason, John P Overington

  • 1Pfizer Global Research and Development, Sandwich, Kent CT13 9NJ, UK. andrew.hopkins@pfizer.com

Current Opinion in Structural Biology
|January 31, 2006
PubMed
Summary

Rational drug design aims for selective drugs, but polypharmacology (multiple targets) may be key for efficacy. Future drug discovery could rationally design promiscuous drugs by integrating chemoinformatics and structural biology.

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Area of Science:

  • Medicinal Chemistry
  • Structural Biology
  • Chemoinformatics

Background:

  • Structure-based drug design is a cornerstone of modern medicinal chemistry, enabling the discovery of highly selective drug ligands.
  • The traditional
  • one drug, one target
  • paradigm is being challenged by post-genomic biology, which suggests polypharmacology is crucial for many drug efficacies.

Purpose of the Study:

  • To re-evaluate the
  • one drug, one target
  • principle in light of new biological insights.
  • To explore the potential for rationally designing drugs with polypharmacology.

Main Methods:

  • Integration of advances in chemoinformatics.
  • Leveraging structural biology techniques.

Related Experiment Videos

  • Combining computational and experimental approaches.

    • Main Results:

    • Current rational drug design focuses on single-target selectivity.
    • Emerging evidence highlights the importance of polypharmacology for drug effectiveness.
    • The limitations of the traditional approach are becoming apparent.

    Conclusions:

    • The
    • one drug, one target
    • model may be insufficient for optimal drug efficacy.
    • Future drug design should consider polypharmacology.
    • Combining chemoinformatics and structural biology offers a path toward rationally designing promiscuous drugs.