InChI identifier

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

Description:

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.

Although I have seen more than one of Antony’s slide decks, there is information herein that bears repeating and new news as well.

InChI identifiers are chemical identifiers based on the chemical structure of a substance. They are not designed to replace current identifiers but rather to act as lynchpins that enable the mapping of other names together against a known chemical structure. (The IUPAC International Chemical Identifier (InChI))

Anthony says at slide #31 that all 21st century articles (100K) have been processed. And is not shy about pointing out known problems in existing data.

I regret not seeing the presentation but the slides left me with a distinctly positive feeling about progress in this area.

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