scholarly journals Institutional Profile: Crystal structure information in drug discovery and development: current perspectives and new possibilities from the Cambridge Crystallographic Data Centre

2010 ◽  
Vol 2 (6) ◽  
pp. 933-939 ◽  
Author(s):  
Colin R Groom ◽  
Frank H Allen
Keyword(s):  
Crystal Structure ◽  
Drug Discovery ◽  
Crystallographic Data ◽  
Cambridge Crystallographic Data Centre ◽  
Drug Discovery And Development ◽  
Structure Information ◽  
Data Centre ◽  
Institutional Profile

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

2008 ◽  
Vol 41 (2) ◽  
pp. 466-470 ◽  
Author(s):  
Clare F. Macrae ◽  
Ian J. Bruno ◽  
James A. Chisholm ◽  
Paul R. Edgington ◽  
Patrick McCabe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Crystallographic Data ◽  
Visualization Tool ◽  
Cambridge Crystallographic Data Centre ◽  
Data Centre ◽  
Structural Databases

The programMercury, developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called theMaterials Module, which allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns. This new module also includes the ability to perform packing similarity calculations between structures containing the same compound. In addition to theMaterials Module, a range of further enhancements toMercuryhas been added in this latest release, including void visualization and links toConQuest,MogulandIsoStar.

scholarly journals Mercury 4.0: from visualization to analysis, design and prediction

2020 ◽  
Vol 53 (1) ◽  
pp. 226-235 ◽  
Author(s):  
Clare F. Macrae ◽  
Ioana Sovago ◽  
Simon J. Cottrell ◽  
Peter T. A. Galek ◽  
Patrick McCabe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Engineering ◽  
Simple Structure ◽  
Visualization Tool ◽  
Cambridge Crystallographic Data Centre ◽  
Analysis Software ◽  
Scientific Communities ◽  
Data Centre ◽  
Chemical Crystallography ◽  
Analysis Design

The program Mercury, developed at the Cambridge Crystallographic Data Centre, was originally designed primarily as a crystal structure visualization tool. Over the years the fields and scientific communities of chemical crystallography and crystal engineering have developed to require more advanced structural analysis software. Mercury has evolved alongside these scientific communities and is now a powerful analysis, design and prediction platform which goes a lot further than simple structure visualization.

scholarly journals A citation analysis of the Cambridge Crystallographic Data Centre

2001 ◽  
Vol 34 (3) ◽  
pp. 375-380 ◽  
Author(s):  
Jane Redman ◽  
Peter Willett ◽  
Frank H. Allen ◽  
Robin Taylor
Keyword(s):  
Citation Analysis ◽  
Basic Research ◽  
Crystallographic Data ◽  
Cambridge Structural Database ◽  
Cambridge Crystallographic Data Centre ◽  
Research Papers ◽  
Highly Cited Papers ◽  
Data Centre ◽  
Structural Database ◽  
Highly Cited

Citation analysis has been widely used to quantify the influence of research articles on the development of science. This paper reports a citation analysis of ten highly cited papers associated with the Cambridge Crystallographic Data Centre (CCDC), covering the variation of citation with time, the journals in which citations occur, and the types of organization and the geographic regions that use the Cambridge Structural Database. The ten most highly cited papers, comprising four database descriptions (CSD), two geometrical tabulations (TAB) and four basic research papers (RES), received a total of 8494 citations over the period 1981–1998, with more than half of these citations occurring in the literature published from 1995 onwards. The high citation rates of the database descriptions (3573 of 8494) indicate the value of crystallographic data. However, the large number of citations of the geometrical tables (3172) and the research papers (1767) indicate that this value resides not just in the raw data held in the Cambridge Structural Database, but also in the structural knowledge that can be derived from it. In the most recent years covered by the analysis (1995–1998), these ten CCDC publications have received more than 1000 citations per annum (CSD 507, TAB 398 and RES 153 citations per annum) and the detailed analysis shows that these papers, and the data that they discuss, are used not only by crystallographers but also by researchers across the entire range of the chemical sciences.

scholarly journals Comments on DFT calculation, biological activity, anion sensing studies and crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)phenol by Nuray Yıldırım, Neslihan Demir, Gökhan Alpaslan, Bahadir Boyacıoğlu, Mustafa Yıldız, and Huseyin Ünver, published in the Journal of the Serbian Chemical Society, volume 83, issue 6, 2018, pp. 707-721

2019 ◽  
Vol 84 (1) ◽  
pp. 111-116
Author(s):  
Marko Rodic
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Dft Calculation ◽  
Structural Model ◽  
Chemical Society ◽  
Cambridge Crystallographic Data Centre ◽  
X Ray Diffraction ◽  
Anion Sensing ◽  
X Ray ◽  
Data Centre

The crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)- phenol, recently published by Y?ld?r?m et al. in J. Serb. Chem. Soc. 83 (2018) 707?721, is revised. Refinement of the new structural model against original X-ray diffraction data, deposited with the Cambridge Crystallographic Data Centre, proved that the compound studied by single crystal X-ray diffraction was actually (E)-4-chloro-2-((pyridin-3-ylimino)methyl)phenol.

Cambridge Crystallographic Data Centre. I. Bibliographic File

1972 ◽  
Vol 12 (1) ◽  
pp. 14-19 ◽  
Author(s):  
Olga Kennard ◽  
D. G. Watson ◽  
W. G. Town
Keyword(s):  
Crystallographic Data ◽  
Cambridge Crystallographic Data Centre ◽  
Data Centre
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