Category Archives: Cheminformatics Discussion Group

How the InChI identifier is used to underpin our online chemistry databases at the Royal Society of Chemistry #ACSsanfran

This is my presentation at the ACS San Francisco Fall Meeting on August 10th 2014

How the InChI identifier is used to underpin our online chemistry databases at the Royal Society of Chemistry

The Royal Society of Chemistry hosts a growing collection of online chemistry content. For much of our work the InChI identifier is an important component underpinning our projects. This enables the integration of chemical compounds with our archive of scientific publications, the delivery of a reaction database containing millions of reactions as well as a chemical validation and standardization platform developed to help improve the quality of structural representations on the internet. The InChI has been a fundamental part of each of our projects and has been pivotal in our support of international projects such as the Open PHACTS semantic web project integrating chemistry and biology data and the PharmaSea project focused on identifying novel chemical components from the ocean with the intention of identifying new antibiotics. This presentation will provide an overview of the importance of InChI in the development of many of our eScience platforms and how we have used it to provide integration across hundreds of websites and chemistry databases across the web. We will discuss how we are now expanding our efforts to develop a platform encompassing efforts in Open Source Drug Discovery and the support of data management for neglected diseases.


Considering a Cheminformatics Discussion Group for the Research Triangle in North Carolina

Dear readers, The audience for this blog is very widely distributed but this post is very geographically specific in that it discusses my interest in starting a cheminformatics discussion group in the Research Triangle. I am thinking that we could have a meeting initially every quarter  and, if there was sufficient interest, we could increase the frequency. There are a number of people involved with cheminformatics in the area and, while I get to see a number of them on a fairly regular basis, it is rarely as a collective group and that is when some of the magic of collaborative thought happens – when a discussion between two parties triggers another person into commenting and the conversation that ensues can go in very interesting directions. I’ve been involved in many such conversations!

In the Triangle we have lots of people involved in cheminformatics and what I would call “advanced data handling” associated with chemistry. We have the universities in the area (Duke, University of North Carolina, North Carolina State University, etc.), we have many companies using cheminformatics (GSK, BASF, Metabolon, to name just three) and government labs such as the EPA and NIEHS dealing with some of the complexities of managing chemistry related data. So, why not bring us together and share experiences, best practices and, even, data! We are also not so far from the government labs in Washington where there are enormous investments in cheminformatics and bioinformatics and we could invite in guest speakers to come and tell us about some of the work they are doing.

Of course, there is no point in throwing a party if no one would show up so this initial blog post is to see whether there is interest in attending a cheminformatics discussion group. The logistics of when, where it would be hosted, how long etc. will be defined once interest is defined.

Because community grows from participation please DO comment on this blog as to whether you would be interested in showing up. The more people that indicate interest the greater the chance that more people would choose to participate. So, simply add a comment, with your name and institutional name, that you would be interested in attending. Also, please pass on the link to this blog post to others and lets see if we can organize ourselves into a community of participation!


Posted by on March 25, 2012 in Cheminformatics Discussion Group