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Data-driven analysis in drug discovery.

Terry Kenakin1

  • 1Assay Development, GlaxoSmithKline Research and Development, Research Triangle Park, North Carolina 27709, USA. Terry.P.Kenakin@gsk.com

Journal of Receptor and Signal Transduction Research
|July 5, 2006
PubMed
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This study presents data-driven methods to quantify agonist and antagonist activity in drug discovery when molecular mechanisms are unknown. It details how to measure potency and efficacy for agonists and antagonists using concentration-response curves.

Area of Science:

  • Pharmacology
  • Drug Discovery
  • Computational Chemistry

Background:

  • Drug discovery often lacks defined molecular mechanisms for new chemical entities.
  • Pharmacological models are challenging to apply without elucidated compound mechanisms.
  • A data-driven approach is essential for quantifying compound activity.

Purpose of the Study:

  • To outline methods for quantifying agonist and antagonist activity using concentration-response curves.
  • To describe the application of the Operational model for agonist characterization.
  • To detail the measurement of antagonist activity, including pKB, for various antagonist types and allosteric modulators.

Main Methods:

  • Utilizing generic tools to analyze concentration-response curve patterns.

Related Experiment Videos

  • Applying the Operational model to determine functional effects of agonists.
  • Measuring pKB for orthosteric and allosteric antagonists, and co-operativity constants for allosteric modulators.

    • Main Results:

    • The Operational model allows for the determination of equimolar potency ratios and relative efficacy for full agonists.
    • Methods are described for measuring pKB for simple competitive antagonists, partial agonists, and inverse agonists.
    • Techniques are presented to differentiate orthosteric from allosteric antagonism and quantify allosteric modulator effects.

    Conclusions:

    • Data-driven quantification of concentration-response curves provides a viable approach for drug discovery with unknown mechanisms.
    • The described methods enable robust characterization of agonist and antagonist pharmacology.
    • Accurate measurement of pKB and co-operativity constants is crucial for understanding complex drug-receptor interactions.