Valerie J. Gillet

Publication Activity (10 Years)

Years Active: 1986-2024
Publications (10 Years): 9

Top Topics

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

ICCSA (Workshops 2)

Publications

Moritz Walter, Samuel J. Webb, Valerie J. Gillet
Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features. J. Chem. Inf. Model. 64 (9) (2024)
Mengyisong Zhao, Morgan Harvey, David Cameron, Frank Hopfgartner, Valerie J. Gillet
An Analysis of Classification Approaches for Hit Song Prediction using Engineered Metadata Features with Lyrics and Audio Features. CoRR (2023)
Mengyisong Zhao, Morgan Harvey, David Cameron, Frank Hopfgartner, Valerie J. Gillet
An Analysis of Classification Approaches for Hit Song Prediction Using Engineered Metadata Features with Lyrics and Audio Features. iConference (1) (2023)
Savíns Puertas-Martín, Juana López Redondo, Antonio-Jesús Banegas-Luna, Ester M. Garzón, Horacio Emilio Pérez Sánchez, Valerie J. Gillet, Pilar M. Ortigosa
Virtual Screening Based on Electrostatic Similarity and Flexible Ligands. ICCSA (Workshops 2) (2022)
Moritz Walter, Luke N. Allen, Antonio de la Vega de León, Samuel J. Webb, Valerie J. Gillet
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction. J. Cheminformatics 14 (1) (2022)
Gian Marco Ghiandoni, Michael J. Bodkin, Beining Chen, Dimitar Hristozov, James E. A. Wallace, James Webster, Valerie J. Gillet
Enhancing reaction-based de novo design using a multi-label reaction class recommender. J. Comput. Aided Mol. Des. 34 (7) (2020)
Gian Marco Ghiandoni, Michael J. Bodkin, Beining Chen, Dimitar Hristozov, James E. A. Wallace, James Webster, Valerie J. Gillet
Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature. J. Chem. Inf. Model. 59 (10) (2019)
Matthew P. Seddon, David A. Cosgrove, Martin J. Packer, Valerie J. Gillet
Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework. J. Chem. Inf. Model. 59 (1) (2019)
Antonio de la Vega de León, Beining Chen, Valerie J. Gillet
Effect of missing data on multitask prediction methods. J. Cheminformatics 10 (1) (2018)
Eleanor J. Gardiner, Valerie J. Gillet
Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis. J. Chem. Inf. Model. 55 (9) (2015)
Richard Sherhod, Philip N. Judson, Thierry Hanser, Jonathan D. Vessey, Samuel J. Webb, Valerie J. Gillet
Emerging Pattern Mining To Aid Toxicological Knowledge Discovery. J. Chem. Inf. Model. 54 (7) (2014)
Sonny Gan, David A. Cosgrove, Eleanor J. Gardiner, Valerie J. Gillet
Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data. J. Chem. Inf. Model. 54 (12) (2014)
Richard Sherhod, Valerie J. Gillet, Thierry Hanser, Philip N. Judson, Jonathan D. Vessey
Toxicological knowledge discovery by mining emerging patterns from toxicity data. J. Cheminformatics 5 (S-1) (2013)
Richard Sherhod, Valerie J. Gillet, Philip N. Judson, Jonathan D. Vessey
Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining. J. Chem. Inf. Model. 52 (11) (2012)
Robin Taylor, Jason C. Cole, David A. Cosgrove, Eleanor J. Gardiner, Valerie J. Gillet, Oliver Korb
Development and validation of an improved algorithm for overlaying flexible molecules. J. Comput. Aided Mol. Des. 26 (4) (2012)
Richard L. Martin, Eleanor J. Gardiner, Stefan Senger, Valerie J. Gillet
Compression of Molecular Interaction Fields Using Wavelet Thumbnails: Application to Molecular Alignment. J. Chem. Inf. Model. 52 (3) (2012)
George Papadatos, Muhammad Alkarouri, Valerie J. Gillet, Peter Willett, Visakan Kadirkamanathan, Christopher N. Luscombe, Gianpaolo Bravi, Nicola J. Richmond, Stephen D. Pickett, Jameed Hussain, John Pritchard, Anthony W. J. Cooper, Simon J. F. Macdonald
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity. J. Chem. Inf. Model. 50 (10) (2010)
Eleanor J. Gardiner, Valerie J. Gillet, Maciej Haranczyk, Jérôme Hert, John D. Holliday, Nurul Malim, Yogendra Patel, Peter Willett
Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance. Stat. Anal. Data Min. 2 (2) (2009)
Hina Patel, Michael J. Bodkin, Beining Chen, Valerie J. Gillet
Design Using Reaction Vectors. J. Chem. Inf. Model. 49 (5) (2009)
Eleanor J. Gardiner, David A. Cosgrove, Robin Taylor, Valerie J. Gillet
Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations. J. Chem. Inf. Model. 49 (12) (2009)
Kristian Birchall, Valerie J. Gillet, Peter Willett, Pierre Ducrot, Claude Luttmann
Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening. J. Chem. Inf. Model. 49 (6) (2009)
George Papadatos, Anthony W. J. Cooper, Visakan Kadirkamanathan, Simon J. F. Macdonald, Iain M. McLay, Stephen D. Pickett, John Pritchard, Peter Willett, Valerie J. Gillet
Analysis of Neighborhood Behavior in Lead Optimization and Array Design. J. Chem. Inf. Model. 49 (2) (2009)
Kirstin Moffat, Valerie J. Gillet, Martin Whittle, Gianpaolo Bravi, Andrew R. Leach
A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS. J. Chem. Inf. Model. 48 (4) (2008)
Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
Evolving Interpretable Structure-Activity Relationships. 1. Reduced Graph Queries. J. Chem. Inf. Model. 48 (8) (2008)
Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
Evolving Interpretable Structure-Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models. J. Chem. Inf. Model. 48 (8) (2008)
Martin Whittle, Barry Eaglestone, Nigel Ford, Valerie J. Gillet, Andrew D. Madden
Data mining of search engine logs. J. Assoc. Inf. Sci. Technol. 58 (14) (2007)
Eleanor J. Gardiner, Valerie J. Gillet, Peter Willett, David A. Cosgrove
Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs. J. Chem. Inf. Model. 47 (2) (2007)
Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
Training Similarity Measures for Specific Activities: Application to Reduced Graphs. J. Chem. Inf. Model. 46 (2) (2006)
Martin Whittle, Valerie J. Gillet, Peter Willett, Jens Loesel
Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model. J. Chem. Inf. Model. 46 (6) (2006)
Martin Whittle, Valerie J. Gillet, Peter Willett, Jens Loesel
Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion. J. Chem. Inf. Model. 46 (6) (2006)
Simon J. Cottrell, Valerie J. Gillet, Robin Taylor
Incorporating partial matches within multiobjective pharmacophore identification. J. Comput. Aided Mol. Des. 20 (12) (2006)
Martin Whittle, Barry Eaglestone, Nigel Ford, Valerie J. Gillet, Andrew D. Madden
Query transformations and their role in Web searching by the general public. Inf. Res. 12 (1) (2006)
Milan Ganguly, Nathan Brown, Ansgar Schuffenhauer, Peter Ertl, Valerie J. Gillet, Paulette A. Greenidge
Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis. J. Chem. Inf. Model. 46 (5) (2006)
Edward J. Barker, David Buttar, David A. Cosgrove, Eleanor J. Gardiner, Paula Kitts, Peter Willett, Valerie J. Gillet
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs. J. Chem. Inf. Model. 46 (2) (2006)
Rajendra Kristam, Valerie J. Gillet, Richard A. Lewis, David A. Thorner
Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst. J. Chem. Inf. Model. 45 (2) (2005)
Martin Whittle, Valerie J. Gillet, Peter Willett, Alexander Alex, Jens Loesel
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients. J. Chem. Inf. Model. 44 (5) (2004)
Simon J. Cottrell, Valerie J. Gillet, Robin Taylor, David J. Wilton
Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques. J. Comput. Aided Mol. Des. 18 (11) (2004)
Trudi Wright, Valerie J. Gillet, Darren V. S. Green, Stephen D. Pickett
Optimizing the Size and Configuration of Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 43 (2) (2003)
Valerie J. Gillet, Peter Willett, John Bradshaw
Similarity Searching Using Reduced Graphs. J. Chem. Inf. Comput. Sci. 43 (2) (2003)
Neal Bishop, Valerie J. Gillet, John D. Holliday, Peter Willett
Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis. J. Inf. Sci. 29 (4) (2003)
Edward J. Barker, Eleanor J. Gardiner, Valerie J. Gillet, Paula Kitts, Jeff Morris
Further Development of Reduced Graphs for Identifying Bioactive Compounds. J. Chem. Inf. Comput. Sci. 43 (2) (2003)
Valerie J. Gillet, Wael Khatib, Peter Willett, Peter J. Fleming, Darren V. S. Green
Combinatorial Library Design Using a Multiobjective Genetic Algorithm. J. Chem. Inf. Comput. Sci. 42 (2) (2002)
Valerie J. Gillet
Reactant- and product-based approaches to the design of combinatorial libraries. J. Comput. Aided Mol. Des. 16 (5-6) (2002)
Yogendra Patel, Valerie J. Gillet, Gianpaolo Bravi, Andrew R. Leach
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP. J. Comput. Aided Mol. Des. 16 (8-9) (2002)
Paul Watson, Peter Willett, Valerie J. Gillet, Marcel L. Verdonk
Calculating the knowledge-based similarity of functional groups using crystallographic data. J. Comput. Aided Mol. Des. 15 (9) (2001)
Ansgar Schuffenhauer, Valerie J. Gillet, Peter Willett
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors. J. Chem. Inf. Comput. Sci. 40 (2) (2000)
Valerie J. Gillet, Peter Willett, John Bradshaw, Darren V. S. Green
Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties. J. Chem. Inf. Comput. Sci. 39 (1) (1999)
Martin J. Bayley, Valerie J. Gillet, Peter Willett, John Bradshaw, Darren V. S. Green
Computational analysis of molecular diversity for drug discovery. RECOMB (1999)
Valerie J. Gillet, David J. Wild, Peter Willett, John Bradshaw
Similarity and Dissimilarity Methods for Processing Chemical Structure Databases. Comput. J. 41 (8) (1998)
Valerie J. Gillet, Peter Willett, John Bradshaw
Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms. J. Chem. Inf. Comput. Sci. 38 (2) (1998)
Valerie J. Gillet, Peter Willett, John Bradshaw
The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 37 (4) (1997)
Paulina Mata, Valerie J. Gillet, A. Peter Johnson, Jorge Lampreia, Glenn J. Myatt, Sandor Sike, Anna L. Stebbings
SPROUT: 3D Structure Generation Using Templates. J. Chem. Inf. Comput. Sci. 35 (3) (1995)
Valerie J. Gillet, William Newell, Paulina Mata, Glenn J. Myatt, Sandor Sike, Zsolt Zsoldos, A. Peter Johnson
SPROUT: Recent developments in the de novo design of molecules. J. Chem. Inf. Comput. Sci. 34 (1) (1994)
John D. Holliday, Geoffrey M. Downs, Valerie J. Gillet, Michael F. Lynch, Winfried Dethlefsen
Evaluation of the screening stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic Chemical Structures in Patents. J. Chem. Inf. Comput. Sci. 34 (1) (1994)
Valerie J. Gillet, A. Peter Johnson, Paulina Mata, Sandor Sike, Philip Williams
SPROUT: A program for structure generation. J. Comput. Aided Mol. Des. 7 (2) (1993)
John D. Holliday, Geoffrey M. Downs, Valerie J. Gillet, Michael F. Lynch
Computer storage and retrieval of generic chemical structures in patents. 15. Generation of topological fragment descriptors from nontopological representations of generic structure components. J. Chem. Inf. Comput. Sci. 33 (3) (1993)
John D. Holliday, Geoffrey M. Downs, Valerie J. Gillet, Michael F. Lynch
Computer storage and retrieval of generic chemical structures in patents. 14. Fragment generation from generic structures. J. Chem. Inf. Comput. Sci. 32 (5) (1992)
Winfried Dethlefsen, Michael F. Lynch, Valerie J. Gillet, Geoffrey M. Downs, John D. Holliday, John M. Barnard
Computer storage and retrieval of generic chemical structures in patents. 12. Principles of search operations involving parameter lists: matching-relations, user-defined match levels, and transition from the reduced graph search to the refined search. J. Chem. Inf. Comput. Sci. 31 (2) (1991)
Winfried Dethlefsen, Michael F. Lynch, Valerie J. Gillet, Geoffrey M. Downs, John D. Holliday, John M. Barnard
Computer storage and retrieval of generic chemical structures in patents. 11. Theoretical aspects of the use of structure languages in a retrieval system. J. Chem. Inf. Comput. Sci. 31 (2) (1991)
Valerie J. Gillet, Geoffrey M. Downs, John D. Holliday, Michael F. Lynch, Winfried Dethlefsen
Computer storage and retrieval of generic chemical structures in patents. 13. Reduced graph generation. J. Chem. Inf. Comput. Sci. 31 (2) (1991)
Geoffrey M. Downs, Valerie J. Gillet, John D. Holliday, Michael F. Lynch
Review of ring perception algorithms for chemical graphs. J. Chem. Inf. Comput. Sci. 29 (3) (1989)
Geoffrey M. Downs, Valerie J. Gillet, John D. Holliday, Michael F. Lynch
Computer storage and retrieval of generic chemical structures in patents. 9. An algorithm to find the extended set of smallest rings in structurally explicit generics. J. Chem. Inf. Comput. Sci. 29 (3) (1989)
Geoffrey M. Downs, Valerie J. Gillet, John D. Holliday, Michael F. Lynch
Theoretical aspects of ring perception and development of the extended set of smallest rings concept. J. Chem. Inf. Comput. Sci. 29 (3) (1989)
Geoffrey M. Downs, Valerie J. Gillet, John D. Holliday, Michael F. Lynch
Computer storage and retrieval of generic chemical structures in patents. 10. Assignment and logical bubble-up of ring screens for structurally explicit generics. J. Chem. Inf. Comput. Sci. 29 (3) (1989)
Andrew T. Brint, Valerie J. Gillet, Michael F. Lynch, Peter Willett, Gordon A. Manson, George A. Wilson
Chemical graph matching using transputer networks. Parallel Comput. 8 (1-3) (1988)
Valerie J. Gillet, Geoffrey M. Downs, Ai Ling, Michael F. Lynch, Pallapa Venkataram, Jennifer V. Wood, Winfried Dethlefsen
Computer storage and retrieval of generic chemical structures in patents. 8. Reduced chemical graphs and their applications in generic chemical structure retrieval. J. Chem. Inf. Comput. Sci. 27 (3) (1987)
Valerie J. Gillet, Stephen M. Welford, Michael F. Lynch, Peter Willett, John M. Barnard, Geoffrey M. Downs, Gordon A. Manson, J. Thompson
Computer storage and retrieval of generic chemical structures in patents. 7. Parallel simulation of a relaxation algorithm for chemical substructure search. J. Chem. Inf. Comput. Sci. 26 (3) (1986)