Following a successful Statement of Need process demonstrating the scientific impact of the existing National Chemical Database Service, EPSRC has issued a call for proposals for a National Physical Sciences Database Service. The full details of the call can be found on the EPSRC web site.
The deadline for proposals is 10th July 2018. It is expected that a decision on the award of the grant will be made by October 2018, with the new grant beginning on 1st January 2019.
The Cambridge Structural Database (CSD) is a collection of >600,000 small-molecule organic and organometallic crystal structures that can be visualised and downloaded using a host of software applications, including:
WebCSD: A browser-based interface to the CSD data
ConQuest: For searching and retrieving CSD data
Mercury: A range of 3D structure visualisation tools
The 3D crystal structures which make up the CSD are derived from the published literature and directly deposited data. Each structure is validated and cross-checked by experts to ensure the CSD remains a highly curated database.
WebCSD allows searching and visualisation of the CSD within a web browser. 3D structures can be exported in *.cif, *.sdf or *.mol2 format.
Search the CSD by:
Structure / substructure
Bibliographic information, compound name
A factsheet with more information about the Cambridge Structural Database can be downloaded here:
(rescheduled from last week, due to webinar hosting outage)
This is the first of a series of webinars to provide an overview of the various systems and databases served up via the National Chemical Database Service. We will initiate this series with an overview of Advanced Chemistry Development’s I-Lab solution. I-Lab provides access to a series of prediction modules (NMR, PhysChem properties, Nomenclature generation etc.) as well as a number of structure searchable databases for NMR, physchem properties, toxicity properties etc.
The webinar will be at 4pm UK time on Tuesday 2nd July 2013, and will be recorded and made available later for those who register for the webinar
You must register for the webinar. Please register using the link below, and you will receive the connection details by return.
Our webinar originally scheduled for Wednesday of this week has been cancelled because we are expecting quite a large audience and need to upgrade the platform in order to deal with this. We will reschedule the webinar in due course. Our apologies.
We are going to be starting a series of webinars to provide an overview of the various systems and databases that are being served up via the National Chemical Database Service. We will initiate this series with an overview of Advanced Chemistry Development’s Ilab solution. Ilab provides access to a series of prediction modules (NMR, PhysChem properties, Nomenclature generation etc.) as well as a number of structure searchable databases for NMR, physchem properties, toxicity properties etc. For a basic overview of the capabilities please visit the description of the service here.
The presentation will be at 2pm UK time on Wednesday May 1st and will be held using WebEx technology. The presentation will be recorded and made available later also so if you cannot attend you will still be able to review.
Topic: CDS Ilab Webinar
Date: Wednesday, 1 May 2013
Time: 2:00, GMT Summer Time (London, GMT+01:00)
Meeting Number: 700 455 697
Meeting Password: (This meeting does not require a password.)
Today, January 2nd, the National Chemical Database Service went live. What we deliver will, we hope, be a good first step to the development of the new Chemical Database Service that the Royal Society of Chemistry will be hosting for the next five years. This first release will provide access to a series of databases and services commonly utilized by the UK academic community. A number of these have been accessible previously through earlier variants of the CDS but new resources are already available through the new release and this will be expanded moving forward. What we deliver today will have been assembled in just a few short weeks with the holiday season in the middle as a potential disruptor. Next up is the inclusion of other database resources that we were not able to squeeze in at the end of the year.
From this point forward we get to architect the system we intend to deliver to the community for the next five years. For clarity we should declare that the CDS that we are rolling out is not simply a matter of continuing the previous incarnation. What we will deliver will start with providing access to a series of commercial databases and services but will include development of a repository capability allowing chemists to host their data, under embargo if necessary. It will allow sharing of data between individuals, groups and institutions. It will embrace the data policies of EPSRC as a funding body and evolve as they and community practice change with time. We are at a time when the expectations regarding accessibility to data are changing and we will support the needs alongside the community. We can imagine that new data may become the basis of structure-activity relationship building, that new algorithms can be derived and existing algorithms be tweaked, all to deliver more tools, capabilities and value. We envisage a time when the investments made in the generation and analysis of chemistry data across the United Kingdom can benefit not only the UK but the entire scientific domain of chemistry, giving even greater recognition to the contributions of British Chemists.
What the CDS service will look like in five years is tough to define in detail. Technologies, expectations and levels of community engagement will surely change. In any case we believe we will break new ground to ultimately provide a revolutionary chemical database service to enable and support chemists in the UK. We expect a long and exciting journey and encourage your feedback, participation and engagement, not only as users but as contributors!
For now please find below a general introduction to the new service and some of our hopes for the future.