Chemoinformatics Research Group

Chemoinformatics Image

Our work in chemoinfomatics and bioinformatics involves the development of new algorithmic techniques for processing databases of chemical and biological structures, with much of it being carried out in collaboration with pharmaceutical and agrochemical companies, as well as other academic departments in the University of Sheffield (including Automatic Control and Systems Engineering, Chemistry, and Molecular Biology and Biotechnology). Previous chemoinformatics research has included methods for 2D and 3D substructure searching, chemical reaction indexing, pharmacophore analysis, ligand docking, and chemical patents.

Chemoinformatics Image

Current research focuses on three main areas: molecular similarity measures; the analysis of molecular diversity and the design of combinatorial libraries; and the representation and searching of biological macromolecules (this work being carried out as part of a long-established collaboration with Dr Peter Artymiuk´s protein crystallography group). We have particular expertise in algorithmic technqiues such as data mining, graph theory and evolutionary computing.

PhD studentship available

Closing Date 30th April 2014.  Find out more.

Sixth Joint Sheffield Conference on Chemoinformatics

22nd-24th July 2013

The Sixth Joint Sheffield Conference on Chemoinformatics, 22-24 July 2013. The conference will be held at The University of Sheffield, UK.
The meeting is being sponsored by the Chemical Structure Association Trust and the Molecular Graphics and Modelling Society.

Student Bursaries Available

Thanks to the generosity of the Chemical Structure Association Trust and the Molecular Graphics and Modelling Society we are able to offer several student bursaries to cover the full registration costs (but not travel). To be eligible for a bursary, a student must present a poster and must submit an abstract for the poster using the online submission procedure, checking the “Poster” and “Bursary Application” boxes. Both a letter of support from their supervisor, sent to, and the abstract submission should arrive by the deadline of February 15th, 2013. Notification of the award of bursaries will be made by February 28th, 2013.

Call for Papers

Offers of papers are welcomed on new developments in all aspects of chemoinformatics. Possible topics include (but are not limited to):

  • Virtual Screening, e.g., docking and pharmacophore analysis, similarity and clustering methods, machine learning
  • Computational methods for lead identification and optimisation, e.g., modelling and structure-activity methods. ADMET prediction, de novo design
  • High-throughput screening, e.g., assay quality control, design of screening collections, systems based design
  • New algorithms and technologies, e.g., data mining, distributed processing, cloud computing, open source chemoinformatics software, visualisation
  • Emerging applications, e.g., linking biological and chemical data, SAR transfer between series, target drugability, the Semantic Web, text mining
  • Case histories, incorporating practical experience of any of the above

The programme will have space for ca. two dozen oral presentations, and there will also be extensive opportunities for poster presentations. Authors wishing to submit a paper should complete the template provided, stating whether they wish to be considered for oral or for poster presentation. Abstracts should be 500-750 words in length. The deadline for abstract submission is 25th January 2013.

Submissions will be selected for oral or poster presentation by the Programme Committee, with notification of acceptance by 28th February 2013. In selecting papers for oral presentation, the Committee will seek to achieve a balance between the various areas of the subject and between new methodologies and successful applications of existing techniques.

Further details about the conference can be found on the conference website.

Chemoinformatics Group wins Jason Farradane Award

The Information School's Chemoinformatics Research Group has been awarded the 2012 UKeiG Jason Farradane Award, in recognition of its outstanding 40 year contribution to the information field.

The prize is awarded to the three current members of the group, Professor Val Gillet, Dr John Holliday and Professor Peter Willett.

The judges recognised the Group's status as one of the world's leading centres of chemoinformatics research, a major contributor to the field of information science, and an exemplar in raising the profile of the information profession.

For more information, see UKeiG Farradane Award.

Three-day Course - A Practical Introduction to Chemoinformatics

12th-15th June 2012

The Sheffield Research Group ran its 3-day course on chemoinformatics, entitled 'A Practical Introduction to Chemoinformatics'. The course took place in the Information School from the evening of Tuesday 12th June until lunchtime on Friday 15th June.

Please use the About the Chemoinformatics Research Group box on the right to learn more about our work. In particular, you might like to look at:

Details of the Chemoinformatics Research Group Staff and Students

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