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Rings in drugs.

Richard D Taylor1, Malcolm MacCoss, Alastair D G Lawson

  • 1UCB , 216 Bath Road, Slough, SL1 3WE, U.K.

Journal of Medicinal Chemistry
|January 30, 2014
PubMed
Summary
This summary is machine-generated.

Drug discovery analysis reveals limited chemical novelty, with most approved drugs utilizing established ring systems. While new rings emerge annually, the majority of drugs rely on historically significant scaffolds, impacting chemical innovation.

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Area of Science:

  • Medicinal Chemistry and Drug Discovery
  • Computational Chemistry and Cheminformatics

Background:

  • Understanding the chemical space of approved drugs is crucial for guiding future drug discovery efforts.
  • The FDA Orange Book provides a comprehensive list of marketed drugs, serving as a valuable dataset for analysis.

Purpose of the Study:

  • To analyze the frequency, timelines, and molecular properties of ring systems and frameworks in FDA-approved drugs.
  • To assess the novelty and evolution of chemical scaffolds used in drug development across different therapeutic areas.

Main Methods:

  • Analysis of ring systems and frameworks present in drugs listed in the FDA Orange Book.
  • Examination of drug approval timelines to determine the introduction of novel chemical structures.
  • Evaluation of the prevalence of specific ring systems and frameworks in relation to therapeutic areas and target classes.

Main Results:

  • A finite set of 351 ring systems and 1197 frameworks were identified in drugs approved before 2013.
  • Approximately six new ring systems are introduced into drug space annually, with 28% of new drugs containing novel rings.
  • The majority (83%) of frequently used ring systems were established in drugs predating 1983, indicating limited historical novelty.

Conclusions:

  • Drug development shows a trend of relying on established chemical scaffolds rather than extensive novelty.
  • The findings offer insights into the chemical novelty of drugs and suggest strategies for library assessment and compound development.
  • Understanding historical scaffold usage can inform hit-to-lead optimization and the development of novel therapeutics.