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| 8 Dec |
2009 version of the CSD System released.
CCDC are pleased to announce the 2009 release of the CSD System. This release of the
database contains over 460,000 structures and many improvements and new features have been
incorporated into the software.
Further details of new features, modifications and bug fixes can be found in the
2009 release notes.
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| 19 Nov |
New Astex Non-native Set is available
The Astex Non-native Set is a docking set compiled by Astex, based on the Astex
Diverse Set. The non-native set is an extensive compilation of proteins for
assessing docking performance against non-native protein conformations.
To view further information or download the set for free, go to
www.ccdc.cam.ac.uk/products/life_sciences/gold/validation/astex_non_native/.
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| 8 October |
New Relibase+ client released, including an interface to SuperStar
CCDC is pleased to announce the release of Hermes, the new Relibase+ client which incorporates a
new, Windows and Unix accessible beta version of SuperStar. Hermes includes a number of new features and
enhancements compared to ReliView, including the ability to view structures in stereo.
Further information is available in the
Hermes release notes.
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| 1 October |
Dr Colin Groom took over as Executive Director of CCDC on the 1st of October
following Dr Frank Allen's retirement.
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| 20 August |
CSD user survey launched
A Cambridge Structural Database user survey has been launched. Have your say
on data content and maximising the use of the CSD and its benefit to you at
the following URL:
www.ccdc.cam.ac.uk/products/csd/user_survey
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| 15 August |
enCIFer 1.3 released
CCDC is pleased to announce the release of enCIFer 1.3, a full release of free software
for checking and editing CIFs. Full details of new features, modifications and bug fixes are
provided in EnciferChanges.txt, found in the enCIFer installation directory.
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| 19 June |
Annual Operational Report for 2007
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| 16 June |
New Executive Director appointed
The Board of Governors of the Cambridge Crystallographic Data Centre (CCDC) is
pleased to announce that Dr Colin Groom has been appointed as Executive
Director of the CCDC from 1 October 2008, following the retirement of Dr Frank
Allen. Dr Groom is currently Head of Computer-Assisted Drug Discovery and
Investigative Chemistry at UCB in Cambridge, UK.
Dr William Town, Chairman of the CCDC Governors said: "We are delighted with
the appointment of Dr Groom. He brings to the CCDC a unique combination of
relevant experience in crystallography and in the application of structural
knowledge in the life sciences industry, with strong innovative and managerial
skills. With his appointment the challenge of continuing to develop the CCDC
as a uniquely important resource in crystallography, structural chemistry and
molecular informatics passes to a new generation."
Dr Colin Groom has a BSc in biotechnology and a PhD in protein crystallography
from the University of Leeds, and held postdoctoral appointments at Leeds and
at Massey University, New Zealand. Since then, he has worked in the
pharmaceutical industry, joining Pfizer Global Research, Sandwich, UK in 1994,
where he established a protein crystallography facility, and then established
and headed up molecular informatics units in both Sandwich and in the USA. He
joined UCB (Celltech) in November 2002. Dr Groom was Co-Director of the
International School of Crystallography: Molecules to Medicines via
Crystallography held in Erice, Italy in May 2008. He has been at the forefront
of applying structural information to drug design and has a number of
publications and patents in this area. He is a Fellow of the Royal Society of
Chemistry, a member of the British Crystallographic Association, and has
contributed to BBSRC and EPSRC activities as a panel member. He is on the
Editorial Boards of Current Computer-Aided Drug Design and Current Drug
Discovery Technologies.
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| 4 June |
WebCSD coming soon
A public beta test of WebCSD is currently
being carried out and a full release is expected later this year.
|
| 19 May |
University of Edinburgh/UWA/CCDC paper among April's top 10 in CrystEngComm.
A recent paper in CrystEngComm authored by scientists from the University of
Edinburgh, University of Western Australia and the CCDC was among the top ten
most accessed papers in CrystEngComm during April 2008:
"Analysis of compression of molecular crystal structures using Hirshfeld surfaces".
P. A. Wood, J. J. McKinnon, S. Parsons, E. Pidcock, M. A. Spackman, CrystEngComm., 10,
368-376, 2008
[DOI: 10.1039/b715494a]
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| 13 May |
Professor Guy Orpen joins CCDC Board of Governors.
At the AGM of the CCDC held on 13 May 2008,
Professor Guy Orpen joined the
Board of Governors of the CCDC. Professor Orpen is Professor of Chemistry and
Dean of Science at the University of Bristol.
Professor Orpen replaced Professor Roger Davey, University of Manchester,
who retired from the Board after eight years service.
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| 8 May |
A CCDC/University of Cambridge paper is one of 2007's most accessed articles in
Crystal Growth & Design.
The publication:
"An Experiment in Crystal Structure Prediction by Popular Vote",
G. M. Day, W. D. S. Motherwell, Cryst. Growth Des., 6, 1985-1990, 2006
[DOI: 10.1021/cg060313r]
arose from a crystal structure prediction competition hosted at the CCDC exhibition
stand at the XX IUCr Congress, Florence, 2005.
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| 14 April |
GOLD 4.0 released
CCDC are pleased to announce the release of GOLD 4.0. GOLD is distributed with
the GOLD Suite, a combination of programs that provide
the complete solution to protein-ligand docking, specifically tools for:
- 3D structure visualisation pre- and post-docking
- protein-ligand docking
- post-processing of docking results
GOLD 4.0 features several new features, most notably a new interactive interface with easy to use docking set-up wizard,
in addition to bug fixes and modifications. Further information is contained in the
GOLD Suite release notes.
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| 4 April |
Mercury CSD 2.1 released
Mercury CSD 2.1 is a maintenance release of the software which facilitates
integration with Accelrys' Materials Studio. Further details can be found here.
|
| 11 March |
New Mercury CSD paper published
A paper detailing the new features present in the 2008 release of Mercury CSD (version 2.0) has
been published. Mercury CSD is part of the Cambridge Structural Database System
and the features outlined are available only to CSD System subscribers.
Mercury CSD 2.0 - New Features for the Visualization and Investigation of Crystal Structures
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood
J. Appl. Cryst., 41, 466-470, 2008
[DOI: 10.1107/S0021889807067908]
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| 11 March |
SuperStar 1.5.4 released
SuperStar 1.5.4 is a maintenance release of the software. Full details as well as
important information concerning the future of SuperStar can be found in the release notes.
|
| 8 February |
DASH 3.1 released
DASH 3.1 is a full release of the software and contains new features, bug fixes
and modifications. Full details can be found in the release notes.
|
| 28 January |
CCDC Prize for Younger Scientists 2008 awarded Dr Kirsty Anderson
The CCDC Chemical Crystallography Prize for Younger Scientists 2008 has been
awarded by the BCA/CCG Committee to Dr Kirsty Anderson from the University of
Durham for her research into the phenomenon of structures with more than one
molecule in the asymmetric unit (Z' > 1). She will be presented with the prize
and will give a lecture entitled "Structures with Z' > 1" at the BCA Spring
Meeting at York (Tuesday 8th April, 3.30pm).
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| 8 January |
A CCDC paper is in top ten most cited papers during the
first 10 years of CrystEngComm. Another paper is among the top 10 most accessed papers during 2007.
An Editorial in CrystEngComm, 10, 13-14, 2008,
[DOI: 10.1039/b717517p], lists
the top 10 most cited articles during the first 10 years of publication of the journal.
Included in this list is the CCDC paper:
Extended motifs from water and chemical functional groups in organic molecular crystals.
L. Infantes, J. A. Chisholm, W. D. S. Motherwell, CrystEngComm., 5, 480-486, 2003
[DOI: 10.1039/b312846f]
The Editorial also lists the top 10 most accessed articles in CrystEngComm
during 2007. Included in this list is the CCDC paper:
All series of multiple solvates (including hydrates) from the Cambridge Structural Database.
J. van de Streek, CrystEngComm., 9, 350-352, 2007
[DOI: 10.1039/b615938a]
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| 4 January |
CSD statistics at 1 January 2008 are now available on the Statistics
page of our website.
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