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There is no such thing as 'diversity'!

Hans-Jörg Roth1

  • 1Novartis Institutes for BioMedical Research, Lead Synthesis & Chemogenetics, CH-4002 Basel, Switzerland. hansjoerg.roth@novartis.com

Current Opinion in Chemical Biology
|June 9, 2005
PubMed
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Chemical diversity is often misunderstood as simple structural dissimilarity. This opinion piece argues that true diversity requires external criteria, like biological assays, to measure relevant differences in chemical structures.

Area of Science:

  • Medicinal Chemistry
  • Chemical Biology
  • Computational Chemistry

Background:

  • The term 'diversity' is crucial in combinatorial chemistry and drug discovery.
  • Current understanding defines diversity as the degree of structural dissimilarity among chemical entities.
  • This definition is increasingly applied in high-throughput screening and library design.

Purpose of the Study:

  • To critically evaluate the conventional definition of chemical diversity.
  • To propose a more relevant and context-dependent measure of diversity.
  • To highlight the limitations of assessing diversity solely based on structural dissimilarity.

Main Methods:

  • Conceptual analysis and argumentation.
  • Literature review on diversity metrics in chemistry.

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  • Philosophical consideration of 'relevant' versus 'superficial' diversity.

    • Main Results:

    • The conventional definition of chemical diversity is deemed superficial and potentially irrelevant.
    • Relevant diversity is contingent upon external criteria, such as biological assays or specific applications.
    • Structural dissimilarity alone does not equate to meaningful or relevant diversity.

    Conclusions:

    • A collection's diversity is not an intrinsic property but is defined by the context and criteria applied.
    • The concept of 'relevant diversity' necessitates an external reference point to discern functional differences.
    • Chemical structures, per se, do not possess inherent relevant diversity; it emerges from their interaction with external systems.