Many thanks to Valentina Eigner-Pitto from InfoChem for an excellent webinar running through the capabilities of SPRESIweb.
SPRESIweb is a structure and reaction database for organic chemists. The user can search 5.52 million molecules and 4.26 million reactions, extracted from 675,000 references and 164,000 patents covering the years 1974 – 2011.
The next CDS summer webinar, “Overview of Chemicalize from ChemAxon” will be held on the 13th August at 4pm BST. Register here.
Many thanks to Richard Lee of ACD/Labs for giving an informative webinar on ACD/Labs I-Lab.
Three additional ACD/Labs I-Lab tutorials covering NMR Spectra Prediction and Databases, Names from Structures and Physicochemical Property Prediction can also be found on the CDS YouTube Channel.
A series of free webinars over the summer will provide an overview of the various resources served up via the National Chemical Database Service. Please watch / register for the webinars by clicking on the links below.
| ACD/I-Labs | Predictive tool for physchem, ADME and toxicity | 9th July 2013 | 16:00 (UK) | Watch | ||||||||
| SPRESIweb | Online chemical structure and reaction database | 30th July 2013 | 12:00 (UK) | Watch | ||||||||
| Chemicalize | Structure-based predictions of structures in webpage text | 13th August 2013 | 16:00 (UK) | Watch | ||||||||
The webinars will be followed by an opportunity to give feeedback and ask questions. All webinars will be made freely available after the event.
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.
Register here
We will be talking about the CDS at the RSC CICAG training day New Developments in Chemical Information: ‘Best Practice’ on 3rd July 2013. Booking form here.
We are presently looking to integrate additional data from ChemSpider into the Accelrys Available Chemicals Directory web service on the Chemical Database Service. For example, I believe that it would be of value to know whether there was analytical data available in ChemSpider when searching for a particular chemical to purchase. Then, you would know that were spectra available to compare with should you purchase a sample and needed to compare data obtained on the purchased material. This work is in progress as shown below.
This capability will be published to the live servers in the near future.
Now a question for you…what else would you be interested to see shown on a record? A link to an MSDS sheet? What else???
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.
