ChemSpider Blog

I have given a number of talks regarding ChemSpider over the past few months and generally comment “ChemSPider hosts almost 21.5 Million unqiue chemical entities from over 200 data sources. As of today it is over 21. 5 million chemical entities. We have deposited data from a number of new contributors of late, many of these are smaller chemical vendors such as Bridge Organics and ExtraSynthese. However, we recently crossed the 21.5 million mark because we have started to take advantage of the eMolecules dataset made available as a downloadable set. There are over 5 million structures in the dataset.

Many, but not all of these, deduplicate onto the ChemSpider database. The 21.5 millionth structure links to this record on eMolecules as shown below.

When the data are added onto ChemSpider we automatically add SMILES, InChIs, MW, MF and a series of predicted physicochemical properties. This is for the new structures from eMolecules. In many cases however eMolecules is simply one more data source among many and information such as spectra, Wikipedia links, experimental data etc are all integrated. In this case though eMolecules can help you source a vendor for the material as is their strength.

ChemSpider has been around for about two and a half years. Based on the feedback we have received from the community regarding our humble offering to the chemistry community users like it. In most cases they “get it” too. They understand that we working to provide information to them that can assist their work. We are hoping to provide some glimpse of data, some snippet of information, some link of value which can enable their studies/research/inquiry. And, in some cases, people want more. Let’s be honest…WE want more. We want to deliver more value, provide more impact and integrate more data for you, the community.

Some of the things that we have been asked for over the past few months are more web services to tap into the experimental data available on ChemSpider (grabbing experimental properties for QSAR modeling for example), more reaction syntheses to peruse, improved speed for substructure searching, similarity searching, integration to more publishers literature and easier to navigate website. Good list!

We have  a set of priorities for the near term and will be doing our utmost to deliver them in time for the IUPAC congress in Glasgow in August and the ACS meeting in Washington later that month. But we want to hear from you. What do you, our users, want to see on ChemSpider. If you had your wishes, and resources were no object, there were no barriers to integration with any data source and you got to define the path forwar for ChemSpider what would it be?

Feel free to share it here on the blog or, if you’d prefer to be more anonymous with your comments, feel free to drop me an email at infoATchemspiderDOTcom. We want your input. Please don’t be shy…engage us and you might just get what you want (though some things might take a while!)

It’s been a long time since I blogged here on the ChemSpider blog. Now I am officially an employee of the Royal Society of Chemistry and have spent a week in Cambridge meeting my new colleagues, discussing the transfer of ChemSpider to their servers for hosting and working on plans for a relaunch of ChemSpider later in the year. More about that later. I’ll be back in action on this blog in the coming week.

I actually write on two blogs. This one will now be dedicated to ChemSpider activities specifically and focus on new functionality, plans and vision for ChemSpider as a service. My other blog, the ChemConnector blog (www.chemconnector.com/chemunicating) will be more of a personal blog. My views of cheminformatics, activities  in Chemistry and Science, Open Science, Open Access and Open Data and other things that interest me.

Glad to be back and looking forward to connecting with everyone again.