The Inorganic Crystal Structure Database (ICSD) will be available initially via the Chemical Database Service by providing access via the web-based interface to ICSD. This is a start point for our support of crystallographic data that will be enhanced with additional development during the lifetime of the project.
At release RSC will provide access to RSC Graphical Databases. There are presently three of these that will be available: Natural Product Updates, Catalysts and Catalyzed Reactions and Methods of Organic Synthesis. We will unveil access to all of these at release and will collect feedback and usage statistics from the user base of the CDS.
When the Chemical Database Service releases it will already be integrated to SPRESIWeb. This movie gives a very early view of the integration in place at release. The movie is available online here and shown embedded below.
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.
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.
