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Chemical 'Big Data' and Medicine

1 July 2014

A paper just published in PLoS Computational Biology describes how information available in the NMR spectrum of blood samples can used be used to monitor the progress of patients post-kidney transplant.

The spectrum contains signals for hundreds of metabolites, the concentrations of which can be measured as they are modified by the health status of the patient, before, during and several days after organ grafting. The NMR data are complex and require sophisticated computational methods to extract medically-informative patterns.

In this work, which involved a collaboration between the clinical team of Mr Raj Prasad and Mr Paul Goldsmith at St. James' Teaching Hospital, Dr Julie Fisher and Dr Hayley Fenton (funded through the EPSRC White Rose Doctoral Training Centre for Physical Sciences at the Life Science Interface) in the School of Chemistry, and modellers Dr Sergei Krikov and Dr Emanuele Paci of the Astbury Centre for Structural Molecular Biology, it proved possible to identify patients who would subsequently go on to experience problems post-transplant, several days earlier than by conventional techniques. This is important as such information would help clinicians to decide whether helpful interventions should be made at an earlier stage leading to a better patient outcome.
This work is an illustration of the occurrence of 'Big Data' in chemistry and the need for the development of tools to handle these with the potential for huge impact.

For further information read the article at:

Fieldwork at Cape Verde

25 June 2014

Dr. Hannah Walker and Dr. Trevor Ingham are currently on a tropical Atlantic island participating in ORC3.

ORC3 is the Oceanic Reactive Carbon: Chemistry-Climate impacts field campaign on the island of Sao Vicente, Cape Verde.

The project aims to understand the origin of volatile organic compounds and their contributions to secondary aerosol formation over the oceans. The project is funded by NERC and is a collaboration between Dwayne Heard’s group from Chemistry, Steve Arnold and Dom Spracklen in the School of Earth and Environment, and the University of York. Hannah is writing a blog about her experiences, which can be accessed from

Dalton Meeting

18 June 2014

On Tuesday 17th June, several research groups from the Inorganic Section attended the RSC Northern Regional Dalton Meeting.

Carlo Sambiagio from the McGowan group and Tom Roberts from the Halcrow group gave talks on their research in the areas of ‘copper-catalysed synthesis of aryl ethers’ and ‘spin crossover complexes of iron(II)’ respectively. Heba Abdelgawad (pictured) from the Willans group was awarded a prize for her poster entitled ‘silver N-heterocyclic carbene complexes as anticancer agents’.

Salters' Festival Fun

23 May 2014

The School hosted two Salters' Festivals of Chemistry on Tuesday 20th and Thursday 22nd May.

Nineteen schools sent teams of four Y7 pupils who took part in a pair of laboratory based challenges. Prizes were awarded on both days for first, second and third places in the Salters' Challenge and the University Challenge.

More information about the Salters' Festival of Chemistry is available here.

A ‘funny’ cyclic dinucleotide receptor

19 May 2014

Dr Katie Simmons and Profs Colin Fishwick and Peter Johnson have had their recent work describing an inhibitor of the cyclic-nucleotide-gated (HCN) channel HCN4 published in this month’s edition of Nature Chemical Biology.


This work, in collaboration with Dr Anna Moroni’s group at the University of Milan, combines structural, biochemical and functional approaches to show that cyclic dinucleotides are potent and specific inhibitors of HCN4 modulation by cyclic nucleotides. As part of this work, the authors identified a new binding region on this channel and used virtual high-throughput screening to identify other small molecules which could also modulate channel activity by binding in this newly identified site.  

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