Val GilletSenior Lecturer Computational Information Systems Research
Group, Department of
Information Studies Phone: 0114 2222 652 Fax: 0114 278 0300 |
|
New
book: An Introduction to Chemoinformatics.
Research Interests:
I
head the Chemoinformatics section of the Computational
Information Systems Research Group. My research interests are chemoinformatics and computational approaches to drug design
including: combinatorial library design and diversity analysis; the development
of novel molecular descriptors for similarity searching; the application of
evolutionary algorithms to computational chemistry; the identification of
structure-activity relationships; and structure-based drug design.
The group hosts a triennial meeting in Chemoinformatics: the last one, Third Joint Sheffield Conference on Chemoinformatics, took place
Together with colleagues in industry, we also run an
annual short course A Practical Introduction to Chemoinformatics normally held in June. The course is
sponsored by the Chemical Structures Association Trust and the Molecular Graphics
and Modelling Society. Here are the delegates from the
2004 course relaxing after a hard day’s work.
Current Projects:
- Kris Birchall is a PhD student working on the Development
of Novel Chemoinformatics methods for Molecuar Similarity and Diversity Analyses. Kris
is funded by BBSRC and GlaxoSmithKline.
- Simon
Cottrell is a PhD student working on the Alignment
of Multiple Flexible Molecules from
- Sally
Mardikian is a PhD student working on
Applications of Multiobjective Evolutionary
Algorithms in problems in Bioinformatics. Sally is funded by the MRC and
is a joint student with Dr.
Dave Westhead and Dr.
Richard Jackson at the
- Kirstin Moffat is a PhD
student working on The
Development of Computational Methods for 3D Similarity and Structure-Based
Design Techniques in Lead Optimisation from
- Yogi
Patel is a PhD student working on Searching
and Clustering Pharmacological Fingerprints. Funded by Janssen
Pharmaceuticals.
- Tummala Rama
Krishna Reddy is a PhD student working on the Identification
of Therapeutic Leads for Prion Diseases.
Reddy’s project is jointly supervised by Dr. Beining Chen in the Department of Chemistry.
- Martin
Whittle is a post doc funded by Pfizer
- David
Wilton is a post doc funded by Pfizer US working on Support Tools for Pharmacophore Identification. This project is joint
with Peter Willett and runs until April 2005.
Completed Projects:
- Orazio Nicolotti: The
Application of Evolutionary Computing to Drug Design. This project was
joint with Peter Fleming in Automatic Control and
Systems Engineering at
- Yogi
Patel: Comparison
of Pharmacophore Detection Programs. This
project began as an MSc
dissertation project carried out at GlaxoSmithKline.
- Trudi Wright completed her PhD in 2004: Methods
for Focussed Combinatorial Library Design, Funded by BBSRC and GlaxoSmithKline
- Ed
Barker completed his PhD in 2004: Development
of Reduced Graphs as Novel Descriptors for Identifying Structure-Activity
Relationships. Funded by EPSRC and AstraZeneca.
Teaching Interests:
I
am Programme Coordinator of the EPSRC funded MSc in Chemoinformatics. The programme was the first of its
kind to be set up world-wide and is now in its third year. Students on the
programme learn skills in computing and information management and apply their
skills to real-world chemical problems using state-of-the-art commercial
software. The programme is supported by the pharmaceutical, agrochemical and
chemical software industries through industrial placement projects. Fully
funded EPSRC studentships are available to suitable qualified applicants.
Recent Publications:
- Bishop, N. Gillet, V.J., Holliday, J.D.,
Willett, P. Chemoinformatics Research at the
- Wright, T. Gillet, V.J., Green,
D.V.S,
- Barker, E., Gardiner, E.,
Gillet, V.J., Kitts, P., Morris, J. Further Development of Reduced Graphs
for Identifying Bioactive Compounds, Journal of Chemical Information and Computer Sciences 43,
2003, 346-356.
- Gillet, V.J., Willett, P.,
Bradshaw, J. Similarity Searching Using Reduced Graphs. Journal of Chemical Information and
Computer Sciences 43, 2003, 338-345.
- Patel, Y., Gillet, V.J., Bravi, G., Leach, A. A Comparison of the Pharmacophore Identification Programs: Catalyst, DISCO
and GASP. Journal of Computer-Aided Molecular Design 16, 2002,
693-681.
- Gillet, V.J. Reactant- and
Product-Based Approaches to the Design of Combinatorial Libraries. Journal
of Computer-Aided Molecular Design, 16: 371-380, 2002.
- Nicolotti, O.,
Gillet, V.J.,
Fleming, P.J., Green, D.V.S. Multiobjective
Optimisation in Quantitative Structure-Activity Relationships: Deriving
Accurate and Interpretable QSARs. Journal of
Medicinal Chemistry. 45:
5069-5080, 2002.
- Gillet, V.J., Khatib, W., Willett, P. Fleming, P.J., Green, D.V.S.
Combinatorial Library Design Using a Multiobjective
Genetic Algorithm. Journal of Chemical Information and Computer Sciences. 42: 375-385, 2002.
- Gillet, V.J.,
Willett, P. Fleming, P.J., Green, D.V.S. Designing Focused Libraries Using
MoSELECT. Journal of Molecular Graphics and
Modelling. 20:
491-498, 2002.
- Watson, P.,
Willett, P., Gillet, V.J., Verdonk, M.L.
Calculating the Knowledge-based Similarity of Functional Groups Using
Crystallographic Data. Journal of Computer-Aided Molecular Design. 15:
835-857, 2001
- Verdonk,
M.L., Cole, J.C., Watson, P., Gillet, V.J., Willett, P. SuperStar: Improved Knowledge-Based Interaction Fields
for Protein Binding Sites. Journal of Molecular Biology. 307: 841-859, 2001
- Gillet, V.J., Nicolotti, O. Evaluation of Reactant-Based and
Product-Based Approaches to the Design of Combinatorial Libraries.
Perspectives in Drug Discovery and Design. 20: 265-287, 2000
- Schuffenhauer, A.,
Gillet, V.J., Willett, P. Similarity Searching in Files of 3D Chemical
Structures: Analysis of the BIOSTER Database Using 2D Fingerprints and
Molecular Field Descriptors. Journal of Chemical Information and Computer
Sciences. 40: 295-307, 2000
- Gillet, V.J.,
Willett, P., Bradshaw, J. Green, D.V.S. Selecting Combinatorial Libraries
to Optimise Diversity and Physical Properties. Journal of Chemical
Information and Computer Sciences. 39: 169-177, 1999
- Gillet, V.J.,
Willett, P., Bradshaw, J. Identification Of
Biological Activity Profiles Using Substructural
Analysis And Genetic Algorithms. Journal of Chemical Information and
Computer Sciences. 38: 165-179, 1998
- Gillet, V.J.,
Willett, P., Bradshaw, J. The Effectiveness of Reactant Pools for Generating
Structurally Diverse Combinatorial Libraries. Journal of Chemical
Information and Computer Sciences. 37: 731-740, 1997
- Gillet, V.J., Myatt, G., Zsoldos, Z.,
Johnson, A. P. SPROUT, HIPPO and CAESAR: Tools for De Novo Structure
Generation Using Templates. Perspectives in Drug Discovery and Design. 3:
34-50, 1995
A
Full List of Publications can be found here. And last
but not least, here
I am on a good day out at Stanage!