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Area of Science:

  • Medicinal Chemistry
  • Drug Discovery
  • Pharmacology

Background:

  • Identifying effective drug candidates is crucial for pharmaceutical development.
  • Understanding lead generation strategies informs future drug discovery efforts.
  • Analysis of clinical candidates reveals trends in successful drug development.

Purpose of the Study:

  • To analyze lead generation strategies used for 66 clinical candidates.
  • To investigate physicochemical property changes from hit to clinical candidate.
  • To examine structural evolution during drug development.

Main Methods:

  • Literature review of 66 clinical candidates from Journal of Medicinal Chemistry.
  • Analysis of lead generation strategies including known compound derivation and high-throughput screening.
  • Assessment of physicochemical properties (molecular weight, lipophilicity) of hit-to-clinical pairs.

Main Results:

  • Known compound derivation (43%) and random high-throughput screening (29%) are the most common lead generation strategies.
  • Clinical candidates show an average increase in molecular weight (+85) and no significant change in lipophilicity (-0.2).
  • Over 50% of clinical candidates are structurally distinct and more complex than their starting points.

Conclusions:

  • Lead generation heavily relies on established compound knowledge and broad screening.
  • Drug candidates undergo significant structural modification and complexity increase during development.
  • Structure-based drug design is increasingly used, including covalent modification strategies.