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The University of Southampton

Cross disciplinary approach to speed the discovery and reuse of chemicals

Published: 25 August 2020
Dr Nicola Knight
Dr Nicola Knight is part of Southampton's Physical Sciences Data-Science Service

Chemistry, web and information science experts are uniting at the University of Southampton to help introduce guiding principles for the efficient use of chemical information.

Enterprise Research Fellow Dr Nicola Knight has secured funding from the Chemical Structure Association (CSA) Trust to lead a series of workshops and interviews that will focus on the management of information across disciplines.

The activities will help build momentum for founding processes for the description, transfer and retrieval of chemical information in ways that are Findable, Accessible, Interoperable and Reusable (FAIR).

Discussions will centre on methods by which a molecule could be described by humans and machines in a FAIR manner, enabling computer programmes, algorithms and workflows to access and better utilise data, particularly through defined identifiers and rich metadata.

Nicola, who is part of Southampton’s Physical Sciences Data-Science Service, says: “Currently within chemistry most data exists in an isolated manner, where data is not well described or cannot easily be found or shared. As a consequence, much of chemistry data is not used to its full potential.

“With chemistry’s position as a core science, improvements in the reuse of chemical information about structures, compounds and reactions through developments in FAIR for chemistry would have significant impact across not only the whole of the chemistry community, but also in the ways that information is transmitted and utilised in other domains such as engineering, materials science, biochemistry and ecology.”

Nicola took part in a GO-FAIR hackathon event earlier this year that explored applying the concept of a FAIR Digital Object (FDO) to molecules. The topic is being furthered through a working group that Nicola is co-leading for the International FAIR Convergence Symposium.

Through her CSA grant, she will now set up a cross-disciplinary knowledge sharing retreat with early career researchers. The three-day workshop will engage with experts in chemistry, cheminformatics, web science (semantics) and information science to gather a range of perspectives on depicting chemical information using the FAIR principles.

The retreat will include Chemistry Enterprise Fellow Dr Samantha Kanza, who will bring the findings back to the AI3SD Network+ (Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery) for follow up discussions within the chemistry and computer science communities.

Nicola will also conduct a series of interviews and discussions with academic and industry leaders in chemistry and related fields. These introductions will outline what benefits FAIR could bring to their fields while uncovering what challenges will need to be overcome.

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