engleski

Fiftieth Anniversary of the Cambridge Structural Database and Thirty Years of Its Use in Croatia

The article is also dedicated to 50th anniversary of The Cambridge Crystallographic Data Centre (CCDC), the world-known centre responsible for deposition and control of crystallographic data including atomic coordinates that define the three-dimensional structures of organic molecules and metal complexes containing organic ligands. The mission exposed at the web site (http://www.ccdc.cam.ac.uk) is clearly stated: “The Cambridge Crystallographic Data Centre (CCDC) is dedicated to the advancement of chemistry and crystallography for the public benfit through providing high quality information, software and services. “ Cambridge Structural Database (CSD), one among the first established electronic databases, nowadays is the most significant crystallographic database in the world. In the International Year of Crystallography 2014, the CSD announced in December over 750, 000 deposited structures. The use of the extensive database, which is growing rapidly, needs support of efficient and sophisticated software for checking, searching, analysing, and visualising structural data. The seminal role of the CSD in researches related to crystallography, chemistry, material sciences, solid state physics and chemistry, (bio)technology, life sciences, pharmacology, and in particular in drug design, has been documented in about 3000 papers. The important issues of the CCDC are the accuracy of deposited data and development of software for checking data (CIF). Among the most important software for users is ConQuest, which enables searching all the CSD information fields, and the web implementation WebCSD software. Mercury is available for visualisation of structures including intra and intermolecular interactions and analysis of geometrical data. The CCDC gives more options to the users developing sophisticated software such as GOLD, IsoStar and SuperStar, DASH, and extensive knowledge electronic libraries such as Mogul and Relibase. In 2015 the CCDC released the new facility – Mercury's Solid Form module. Such demanding projects require highly competent team of experts with the scientific approach based on the long tradition in crystallography, modelling and informatics: about 800 papers were published by the CCDC authors. The Cambridge Structural Database and diversified software and searching engines are useful tools in the research and teaching. The use of electronic media and computer graphics makes «data mining» very efficient and useful but also aesthetically appealing due to the molecular architecture. One can expect even more advanced approaches using cloud computing and ‘Big Data’ management ; merging data from related databases will enable to recognize hidden molecular and crystal properties and information that could bring new important knowledge. Since 1985 the CSD has been available to users in Croatia. The use of the CSD in Croatia is illustrated by a few examples performed and published by the presenting authors and colleagues.

Crystallographic database ; Cambridge Structural Database (CSD) ; crystal structure ; molecular structure

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