Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress. A Response from The Cambridge Crystallographic Data Centre

2011 ◽  
Vol 51 (11) ◽  
pp. 2787-2787 ◽  
Author(s):  
Colin R Groom
Keyword(s):  
Small Molecules ◽  
High Throughput ◽  
Crystallographic Data ◽  
Data Driven ◽  
Cambridge Crystallographic Data Centre ◽  
Data Centre

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 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.

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

scholarly journals Arrays with Local Centers of Symmetry in Space Groups Pca21 and Pna21

1998 ◽  
Vol 54 (6) ◽  
pp. 921-924 ◽  
Author(s):  
R. E. Marsh ◽  
V. Schomaker ◽  
F. H. Herbstein
Keyword(s):  
Crystallographic Data ◽  
Cambridge Structural Database ◽  
Cambridge Crystallographic Data Centre ◽  
Asymmetric Unit ◽  
Space Groups ◽  
Data Centre ◽  
Structural Database

Of the several hundred structures in the Cambridge Structural Database [version 4.6 (1992), Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, England] having space groups Pca21 or Pna21 and more than one molecule in the asymmetric unit (Z > 4), approximately three-quarters contain local centers of symmetry. These local centers, which are not crystallographic centers, occur predominantly near x = 1\over8, y = 1\over4 in Pca21 or near x = 1\over8, y = 0 in Pna21; this also holds for the limited number of examples we have examined of pseudo-centrosymmetric molecules with Z = 4. Local centers at these points create unusual correlations between corresponding atoms in the two molecules.

Sign in / Sign up

Export Citation Format

Share Document