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Librarians, crystal structures and drug design.

Frank H Allen1, Robin Taylor

  • 1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, UKCB2 1EZ. allen@ccdc.cam.ac.uk

Chemical Communications (Cambridge, England)
|October 18, 2005
PubMed
Summary

The Cambridge Structural Database (CSD) now contains 355,000 crystal structures, crucial for drug design and pharmaceutical formulation. Data accuracy in the CSD ensures the reliability of chemical research.

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Area of Science:

  • Crystallography
  • Materials Science
  • Drug Discovery

Background:

  • The Cambridge Structural Database (CSD) is a comprehensive repository of organic and metal-organic crystal structures.
  • It currently holds 355,000 validated and annotated structures.
  • Accurate crystal structure data is fundamental for advancing chemical research and pharmaceutical development.

Purpose of the Study:

  • To highlight the scale and importance of the Cambridge Structural Database (CSD).
  • To emphasize the role of the CSD in rational drug design.
  • To underscore the significance of data accuracy and completeness for pharmaceutical ingredient formulation.

Main Methods:

  • Data acquisition and validation of published crystal structures.
  • Chemical annotation and organization of structural data.
  • Utilizing the CSD for searching and analysis in drug design.

Main Results:

  • The CSD now comprises 355,000 published crystal structures.
  • The database is actively used in rational drug design.
  • CSD data is increasingly relevant for pharmaceutical active ingredient formulation.

Conclusions:

  • The CSD is an invaluable resource for the scientific community.
  • The integrity of crystal structure data in the CSD is paramount for its applications.
  • Continued curation and expansion of the CSD will support future innovations in chemistry and medicine.

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