When the National Chemical Database Service is released we will already have integration in place to the Accelrys Available Chemicals Directory. We are presently doing development work to introduce substructure searching in the near future as shown in this movie. This is an example of the substructure searching in action. This capability is NOT yet released as of 12/30/2012.
Initial Demonstrations of the Interactive Laboratory Service as part of the Chemical Database Service
There are a number of services that will be integrated to the Chemical Database Service moving forward and on January 2nd when we release we will only have had time to integrate a small number of these….in about a month of effort with Christmas and New Year in between. It’s been a dedicated effort to get this much done in such a short time but we owe a lot to the providers of the systems and services that we will be integrating. One of these is the ACD/Labs I-Lab, the Interactive Laboratory. As they describe on their website…I-Lab is out to save time and effort and improve productivity.
“Reduce the need for labor intensive experimental testing and literature searches, by using the online ACD/I-Lab prediction engine to predict physicochemical properties, NMR spectra and chemical shifts, and ADME toxicities. I-Lab provides predictions for NMR spectra/chemical shifts/coupling constants, nomenclature and structure generation, and advanced physicochemical properties”
For academia there is MUCH to be learned using a system such as this and we look forward to hearing how our users are getting benefit from it.
At release we will also provide TRIAL access to the I-Lab ADME and Toxicity property prediction algorithms. We want to provide access to the community of users so that we can garner feedback regarding the value of such capabilities to the user community. If they are of high value we will take this into account as we work to match the available funding to delivering the optimal service to the CDS users.
For an initial view of what is possible with Ilab check out the movie here: http://www.youtube.com/watch?v=27tdROmMeVQ
As we roll out the National Chemical Database Service to the community we intend to incorporate those databases and services that we believe will offer the greatest value to the community and the highest return on investment to EPSRC. One of these services we believe is access to a service allowing for chemists to determine where to SOURCE a chemical – i.e. who are the vendors, what is the price, what is the contact information for the vendor(s)? We will serve this need in a couple of ways. One of these is by providing access to the Accelrys Available Chemicals Directory. We are presently testing the integration for release. Searching can of course be performed based on chemical name but we will provide both structure and substructure-based searching. We intend to provide access to a number of structure drawing tools for structure-based searching and therefore allow the user to choose their preferred drawing integration. Please feel free to suggest your favorite software package for drawing and we can consider integration moving forward. For now an EARLY view of the integration, and certainly work in progress, is shown in the movie here.
While the majority of people will be relaxing over the holidays, and our team is definitely hoping for some downtime too (!), we are continuing to work on the release of the Chemical Database Service.
At present the majority of this work is in two specific areas…the development of documentation (short user guidance/videos) as well as the development of an interface to integrate to one of the new capabilities that we will deliver to users of the new Chemical Database Service: access to the Accelrys Available Chemicals Directory, commonly known as the ACD (more to be reported shortly).
The present list of databases intended for release is shown in the interface shot shown below. As you can see there is access to ACD/Labs I-Lab (Version 2 release), access to the Cambridge Structural Database, access to a number of RSC databases, the SPRESIweb database and the Inorganic Crystal Structure Database (ICSD-WWW). Of course access to the ChemSpider database will be integrated also. This is only the start of the roll out of the new CDS and will have been delivered in quite short order because of the time constraints. There is much work to be done but we are underway.
The Royal Society of Chemistry is honoured to have been selected by the EPSRC and their community review panel, to develop and host the National Chemical Database Service (CDS) for the next five years. As of January 2nd 2013 we will assume responsibility to deliver the CDS (at http://cds.rsc.org) and will roll out our initial system for the community.
Our vision for the CDS blends the requirements listed in the original tender to deliver access to a series of commercial databases and prediction services, with our own vision of delivering a public repository for chemistry related data for the UK academic community. At a time when funding agencies are encouraging publication under Open Access, and there is an increasing drive towards research data preservation and providing access to Open Data, we believe that a national chemical database service should provide its user community a repository for them to store their data. We understand that this may include considerations regarding embargoes and for users to select appropriate licensing for their data. This is also likely to include consideration of the needs of Open Notebook Scientists and of publicly accessible electronic notebooks.
Our intention is to allow the repository to host data including chemicals, syntheses, property data, analytical data and various other types of chemistry related data. The details of this will be scoped out with the user-community, prioritized and delivered to the best of our abilities during the lifetime of the tender. With storage of structured data comes the ability to generate models, to deliver reference data as the community contributes to its validation, and to integrate and disseminate the data, as allowed by both licensing and technology, to a growing internet of the chemical sciences. Providing access to these data via semantic web technologies will be enabled using our experiences participating in other projects such as Open PHACTS
As a professional society with over 47,000 members, as a scientific publisher, and as the host of one of our domain’s most popular online chemistry resources (ChemSpider), we believe that we are ideally placed to engage the UK chemistry community in the design of a CDS to deliver to their present needs, and to those that will develop in the coming years. We acknowledge that the CDS has been of great value to its users but also believe that development of a new service, retaining access to core commercial, will offer greater opportunities to chemical scientists in all subdisciplines who will benefit from fresh innovation. We realize that the path ahead is likely to be challenging and demanding, in terms of technology and prioritization for a diverse community of chemistry skills and needs. We are committed to making a difference. We are focused on delivering great benefits to our users and a maximum return on investment for EPSRC and the taxpayers, many of which will be users of the service. We believe that a servant leadership role is an imperative for the project. While we have the skills and experience to lead this project according to our vision, the CDS will evolve to serve the needs of its users and we will work alongside our community of users to ensure that we deliv according to prioritized expectations.
At rollout the CDS will offer access to a series of commercial databases presently listed as the ACD/I-Lab offering, the Cambridge Structural Database and access to the Accelrys Available Chemicals Directory. We are also working very hard over the holiday season to include a number of additional services to the three listed above, including the ICSD. We will keep this blog updated with news as we progress and we invite you to follow our Twitter account (@cds_rsc). Further details will be included in an FAQ page, as well as initially on the CDS homepage at http://cds.rsc.org.
This blog will be one of the primary conduits of communication. We welcome you to engage with us, work with us, use the service and be both a beneficiary and a driver towards what we hope will become the world class example of a national chemical database service.