Interview: Prior to this seminar, AI3SD interviewed Jonathan. This interview can be found here: https://eprints.soton.ac.uk/442343/
Abstract: The IUPAC international chemical identifier, InChI, provides a way to name molecules. It is defined by an open algorithm that transforms molecular structures into unique strings of text. Each molecule should have exactly one InChI, and each InChI should correspond to exactly one molecule. This property makes it a useful tool in the management of chemical information, and it is widely used. The InChI Trust and IUPAC are continuing to work on developing the standard and on creating new tools which are built on the InChI. This talk will outline how the InChI is used now, and how this may develop in the future.
Biography: Jonathan is a Professor of Chemistry at the University of Cambridge, and Director of Studies of Chemistry at Clare College, where he also serves as the Academic Dean. His research focuses on experimental and computational chemistry, analysing organic reaction mechanisms, interpreting analytical data and investigating computational chemical toxicology. He is also secretary of the Subcommittee on the IUPAC International Chemical Identifier, and has developed the Reaction-InChI (RInChI): an InChI-based identifier for chemical reactions.
09:50 slide 6 – Naming molecules – there are many names for benzene, with different advantages and different drawbacks.
14:56 slide 12 – IUPAC InChI – the InChI identifier and how it is administered
17:30 slide 19 – Remdesivir – different names emphasise and draw attention to different features of molecules
40:18 slide 54 – Information loss and irreversible conversions – molecules can be represented in different ways, which may ose data in different ways
41:16 slide 55 – InChI ecosystem – current status of the InChI and on-going projects