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Evolution of commercially available compounds for HTS.

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Drug Discovery Today
|November 7, 2018
PubMed
Summary

Drug discovery now has over 16 million screening compounds from suppliers. This review analyzes the chemical space, quality, and feasibility of vendor-based libraries for efficient drug development.

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Area of Science:

  • Medicinal Chemistry
  • Drug Discovery
  • Chemical Biology

Background:

  • The pharmaceutical industry relies heavily on screening compounds for drug discovery.
  • An extensive market of over 16 million compounds is now available from commercial suppliers.
  • Evaluating these commercial compound libraries is crucial for efficient research and development.

Purpose of the Study:

  • To review the chemical space of suppliers' compound libraries (SCL).
  • To assess the physicochemical properties, novelty, diversity, and quality of SCL.
  • To examine the feasibility of creating high-quality, vendor-based libraries with reduced management overhead.

Main Methods:

  • Analysis of compound physicochemical properties.
  • Assessment of novelty and diversity within SCL.
  • Comparison of SCL against the ChEMBL database.
  • Evaluation of vendor responses to drug discovery needs.

Main Results:

  • Suppliers offer a vast and diverse range of screening compounds.
  • The quality and novelty of SCL vary, requiring careful selection.
  • Vendor-based libraries can be compiled efficiently, reducing costs and complexity.
  • Commercial libraries show significant overlap but also unique chemical matter compared to ChEMBL.

Conclusions:

  • Supplier compound libraries represent a valuable resource for drug discovery.
  • Strategic selection and management of SCL are key to maximizing their utility.
  • The commercial compound supply industry is adapting to the evolving demands of modern drug discovery.