https://doi.org/10.15255/KUI.2002.021
Published: Kem. Ind. 51 (10) (2002) 425–430
Paper reference number: KUI-21/2002
Paper type: Professional paper

Cambridge Structural Database – a Golden Mine of Knowledge

A. Višnjevac and B. Kojić-Prodić

Abstract

The paper deals with the past, present status and the perspectives of Cambridge Crystallographic Data Centre (CCDC), with a focus on the Cambridge Structural Database (CSD), the biggest and the most important crystallographic database worldwide, containing more then 250.000 structures of organic and organometallic compounds. CSD covers structures of compounds with less then 1000 atoms. CCDC distributes the updated version of the CSD every six months to over 750 academic and 110 industrial subscribers in more then 50 countries. Croatian affiliation centre for CCDC is run by dr Biserka Kojic-Prodic at the "Rudjer Boskovic" Institute in Zagreb, and covers the users in Croatia, Slovenia and Macedonia. Main searching tool for retrieving data from the CSD is ConQuest. This powerful software is equipped with a full range of text/numeric database search options, in addition to more complex search functionality. ConQuest offers several way of representing results of the search: bibliographic information, chemical, crystallographic or experimental information, as well as the chemical diagram and 3D representation. Any structure found can be selected for viewing. In addition to CSD and its searching tool Con- Quest, CCDC distributes also the database of the noncovalent interactions - IsoStar, which is based on the data from both the CSD and PDB (Protein Data Bank). The information about the non-bonded interactions that is stored in this database, is essential for studying molecular recognition, protein-ligand interactions and supramolecular chemistry. IsoStar is equipped with a web-based searching tool, and the results are presented using an incorporated RasMol window. A hyperlink to the CSD and PDB is enabled as well. SuperStar is a program for generating maps of interaction sites in proteins using experimental information about intermolecular interactions. SuperStar retrieves its data from IsoStar. SuperStar is available to CSD subscribers as a free evaluation. Other tools are also on disposal to all CSD subscribers: Vista-software for statistical analysis of the numerical data from CSD, Mercury-program for the three-dimensional visualisation of the CSD entries, and GOLD-a protein-ligand docking program. The aim of this paper is to motivate the scientific community to use the CCDC products in searching for recent knowledge on molecular architecture and molecular interactions, and to apply it in research and teaching, using computational methods and technologies including molecular graphics.

This work is licensed under a Creative Commons Attribution 4.0 International License

Keywords

crystallographic databases, CCDC, CSD, IsoStar, SuperStar