Valerie J. Gillet

69 papers B 1Journal 65Unranked 2

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Visualising lead optimisation series using reduced graphs. J. Cheminformatics Jessica Stacey, Baptiste Canault, Stephen D. Pickett, Valerie J. Gillet
2024	J	`jnl`	Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features. J. Chem. Inf. Model. Moritz Walter, Samuel J. Webb, Valerie J. Gillet
2023	—	`conf`	An Analysis of Classification Approaches for Hit Song Prediction Using Engineered Metadata Features with Lyrics and Audio Features. iConference (1) Mengyisong Zhao, Morgan Harvey, David Cameron, Frank Hopfgartner, Valerie J. Gillet
2023	J	`jnl`	An Analysis of Classification Approaches for Hit Song Prediction using Engineered Metadata Features with Lyrics and Audio Features. CoRR Mengyisong Zhao, Morgan Harvey, David Cameron, Frank Hopfgartner, Valerie J. Gillet
2022	J	`jnl`	Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction. J. Cheminformatics Moritz Walter, Luke N. Allen, Antonio de la Vega de León, Samuel J. Webb, Valerie J. Gillet
2022	—	`conf`	Virtual Screening Based on Electrostatic Similarity and Flexible Ligands. ICCSA (Workshops 2) Savíns Puertas-Martín, Juana López Redondo, Antonio-Jesús Banegas-Luna, Ester M. Garzón, Horacio Emilio Pérez Sánchez, Valerie J. Gillet, Pilar M. Ortigosa
2020	J	`jnl`	Enhancing reaction-based de novo design using a multi-label reaction class recommender. J. Comput. Aided Mol. Des. Gian Marco Ghiandoni, Michael J. Bodkin, Beining Chen, Dimitar Hristozov, James E. A. Wallace, James Webster, Valerie J. Gillet
2019	J	`jnl`	Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework. J. Chem. Inf. Model. Matthew P. Seddon, David A. Cosgrove, Martin J. Packer, Valerie J. Gillet
2019	J	`jnl`	Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature. J. Chem. Inf. Model. Gian Marco Ghiandoni, Michael J. Bodkin, Beining Chen, Dimitar Hristozov, James E. A. Wallace, James Webster, Valerie J. Gillet
2018	J	`jnl`	Effect of missing data on multitask prediction methods. J. Cheminformatics Antonio de la Vega de León, Beining Chen, Valerie J. Gillet
2018	—	`ed.`	Transforming Digital Worlds - 13th International Conference, iConference 2018, Sheffield, UK, March 25-28, 2018, Proceedings iConference Gobinda Chowdhury, Julie McLeod, Valerie J. Gillet, Peter Willett
2015	J	`jnl`	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. Eleanor J. Gardiner, Valerie J. Gillet
2014	J	`jnl`	Emerging Pattern Mining To Aid Toxicological Knowledge Discovery. J. Chem. Inf. Model. Richard Sherhod, Philip N. Judson, Thierry Hanser, Jonathan D. Vessey, Samuel J. Webb, Valerie J. Gillet
2014	J	`jnl`	Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data. J. Chem. Inf. Model. Sonny Gan, David A. Cosgrove, Eleanor J. Gardiner, Valerie J. Gillet
2013	J	`jnl`	Toxicological knowledge discovery by mining emerging patterns from toxicity data. J. Cheminformatics Richard Sherhod, Valerie J. Gillet, Thierry Hanser, Philip N. Judson, Jonathan D. Vessey
2012	J	`jnl`	Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining. J. Chem. Inf. Model. Richard Sherhod, Valerie J. Gillet, Philip N. Judson, Jonathan D. Vessey
2012	J	`jnl`	Compression of Molecular Interaction Fields Using Wavelet Thumbnails: Application to Molecular Alignment. J. Chem. Inf. Model. Richard L. Martin, Eleanor J. Gardiner, Stefan Senger, Valerie J. Gillet
2012	J	`jnl`	Development and validation of an improved algorithm for overlaying flexible molecules. J. Comput. Aided Mol. Des. Robin Taylor, Jason C. Cole, David A. Cosgrove, Eleanor J. Gardiner, Valerie J. Gillet, Oliver Korb
2010	J	`jnl`	Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity. J. Chem. Inf. Model. 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
2009	J	`jnl`	Analysis of Neighborhood Behavior in Lead Optimization and Array Design. J. Chem. Inf. Model. 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
2009	J	`jnl`	Knowledge-Based Approach to J. Chem. Inf. Model. Hina Patel, Michael J. Bodkin, Beining Chen, Valerie J. Gillet
2009	J	`jnl`	Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations. J. Chem. Inf. Model. Eleanor J. Gardiner, David A. Cosgrove, Robin Taylor, Valerie J. Gillet
2009	J	`jnl`	Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance. Stat. Anal. Data Min. Eleanor J. Gardiner, Valerie J. Gillet, Maciej Haranczyk, Jérôme Hert, John D. Holliday, Nurul Malim, Yogendra Patel, Peter Willett
2009	J	`jnl`	Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening. J. Chem. Inf. Model. Kristian Birchall, Valerie J. Gillet, Peter Willett, Pierre Ducrot, Claude Luttmann
2008	J	`jnl`	A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS. J. Chem. Inf. Model. Kirstin Moffat, Valerie J. Gillet, Martin Whittle, Gianpaolo Bravi, Andrew R. Leach
2008	J	`jnl`	Evolving Interpretable Structure-Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models. J. Chem. Inf. Model. Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
2008	J	`jnl`	Evolving Interpretable Structure-Activity Relationships. 1. Reduced Graph Queries. J. Chem. Inf. Model. Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
2007	J	`jnl`	Data mining of search engine logs. J. Assoc. Inf. Sci. Technol. Martin Whittle, Barry Eaglestone, Nigel Ford, Valerie J. Gillet, Andrew D. Madden
2007	J	`jnl`	Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs. J. Chem. Inf. Model. Eleanor J. Gardiner, Valerie J. Gillet, Peter Willett, David A. Cosgrove
2006	J	`jnl`	Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion. J. Chem. Inf. Model. Martin Whittle, Valerie J. Gillet, Peter Willett, Jens Loesel
2006	J	`jnl`	Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model. J. Chem. Inf. Model. Martin Whittle, Valerie J. Gillet, Peter Willett, Jens Loesel
2006	J	`jnl`	Incorporating partial matches within multiobjective pharmacophore identification. J. Comput. Aided Mol. Des. Simon J. Cottrell, Valerie J. Gillet, Robin Taylor
2006	J	`jnl`	Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis. J. Chem. Inf. Model. Milan Ganguly, Nathan Brown, Ansgar Schuffenhauer, Peter Ertl, Valerie J. Gillet, Paulette A. Greenidge
2006	J	`jnl`	Query transformations and their role in Web searching by the general public. Inf. Res. Martin Whittle, Barry Eaglestone, Nigel Ford, Valerie J. Gillet, Andrew D. Madden
2006	J	`jnl`	Scaffold Hopping Using Clique Detection Applied to Reduced Graphs. J. Chem. Inf. Model. Edward J. Barker, David Buttar, David A. Cosgrove, Eleanor J. Gardiner, Paula Kitts, Peter Willett, Valerie J. Gillet
2006	J	`jnl`	Training Similarity Measures for Specific Activities: Application to Reduced Graphs. J. Chem. Inf. Model. Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
2005	J	`jnl`	Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst. J. Chem. Inf. Model. Rajendra Kristam, Valerie J. Gillet, Richard A. Lewis, David A. Thorner
2004	J	`jnl`	Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients. J. Chem. Inf. Model. Martin Whittle, Valerie J. Gillet, Peter Willett, Alexander Alex, Jens Loesel
2004	J	`jnl`	Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques. J. Comput. Aided Mol. Des. Simon J. Cottrell, Valerie J. Gillet, Robin Taylor, David J. Wilton
2003	J	`jnl`	Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis. J. Inf. Sci. Neal Bishop, Valerie J. Gillet, John D. Holliday, Peter Willett
2003	J	`jnl`	Further Development of Reduced Graphs for Identifying Bioactive Compounds. J. Chem. Inf. Comput. Sci. Edward J. Barker, Eleanor J. Gardiner, Valerie J. Gillet, Paula Kitts, Jeff Morris
2003	J	`jnl`	Optimizing the Size and Configuration of Combinatorial Libraries. J. Chem. Inf. Comput. Sci. Trudi Wright, Valerie J. Gillet, Darren V. S. Green, Stephen D. Pickett
2003	J	`jnl`	Similarity Searching Using Reduced Graphs. J. Chem. Inf. Comput. Sci. Valerie J. Gillet, Peter Willett, John Bradshaw
2002	J	`jnl`	A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP. J. Comput. Aided Mol. Des. Yogendra Patel, Valerie J. Gillet, Gianpaolo Bravi, Andrew R. Leach
2002	J	`jnl`	Combinatorial Library Design Using a Multiobjective Genetic Algorithm. J. Chem. Inf. Comput. Sci. Valerie J. Gillet, Wael Khatib, Peter Willett, Peter J. Fleming, Darren V. S. Green
2002	J	`jnl`	Reactant- and product-based approaches to the design of combinatorial libraries. J. Comput. Aided Mol. Des. Valerie J. Gillet
2001	J	`jnl`	Calculating the knowledge-based similarity of functional groups using crystallographic data. J. Comput. Aided Mol. Des. Paul Watson, Peter Willett, Valerie J. Gillet, Marcel L. Verdonk
2000	J	`jnl`	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. Ansgar Schuffenhauer, Valerie J. Gillet, Peter Willett
1999	B	`conf`	Computational analysis of molecular diversity for drug discovery. RECOMB Martin J. Bayley, Valerie J. Gillet, Peter Willett, John Bradshaw, Darren V. S. Green
1999	J	`jnl`	Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties. J. Chem. Inf. Comput. Sci. Valerie J. Gillet, Peter Willett, John Bradshaw, Darren V. S. Green
1998	J	`jnl`	Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms. J. Chem. Inf. Comput. Sci. Valerie J. Gillet, Peter Willett, John Bradshaw
1998	J	`jnl`	Similarity and Dissimilarity Methods for Processing Chemical Structure Databases. Comput. J. Valerie J. Gillet, David J. Wild, Peter Willett, John Bradshaw
1997	J	`jnl`	The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries. J. Chem. Inf. Comput. Sci. Valerie J. Gillet, Peter Willett, John Bradshaw
1995	J	`jnl`	SPROUT: 3D Structure Generation Using Templates. J. Chem. Inf. Comput. Sci. Paulina Mata, Valerie J. Gillet, A. Peter Johnson, Jorge Lampreia, Glenn J. Myatt, Sandor Sike, Anna L. Stebbings
1994	J	`jnl`	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. John D. Holliday, Geoffrey M. Downs, Valerie J. Gillet, Michael F. Lynch, Winfried Dethlefsen
1994	J	`jnl`	SPROUT: Recent developments in the de novo design of molecules. J. Chem. Inf. Comput. Sci. Valerie J. Gillet, William Newell, Paulina Mata, Glenn J. Myatt, Sandor Sike, Zsolt Zsoldos, A. Peter Johnson
1993	J	`jnl`	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. John D. Holliday, Geoffrey M. Downs, Valerie J. Gillet, Michael F. Lynch
1993	J	`jnl`	SPROUT: A program for structure generation. J. Comput. Aided Mol. Des. Valerie J. Gillet, A. Peter Johnson, Paulina Mata, Sandor Sike, Philip Williams
1992	J	`jnl`	Computer storage and retrieval of generic chemical structures in patents. 14. Fragment generation from generic structures. J. Chem. Inf. Comput. Sci. John D. Holliday, Geoffrey M. Downs, Valerie J. Gillet, Michael F. Lynch
1991	J	`jnl`	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. Winfried Dethlefsen, Michael F. Lynch, Valerie J. Gillet, Geoffrey M. Downs, John D. Holliday, John M. Barnard
1991	J	`jnl`	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. Winfried Dethlefsen, Michael F. Lynch, Valerie J. Gillet, Geoffrey M. Downs, John D. Holliday, John M. Barnard
1991	J	`jnl`	Computer storage and retrieval of generic chemical structures in patents. 13. Reduced graph generation. J. Chem. Inf. Comput. Sci. Valerie J. Gillet, Geoffrey M. Downs, John D. Holliday, Michael F. Lynch, Winfried Dethlefsen
1989	J	`jnl`	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. Geoffrey M. Downs, Valerie J. Gillet, John D. Holliday, Michael F. Lynch
1989	J	`jnl`	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. Geoffrey M. Downs, Valerie J. Gillet, John D. Holliday, Michael F. Lynch
1989	J	`jnl`	Review of ring perception algorithms for chemical graphs. J. Chem. Inf. Comput. Sci. Geoffrey M. Downs, Valerie J. Gillet, John D. Holliday, Michael F. Lynch
1989	J	`jnl`	Theoretical aspects of ring perception and development of the extended set of smallest rings concept. J. Chem. Inf. Comput. Sci. Geoffrey M. Downs, Valerie J. Gillet, John D. Holliday, Michael F. Lynch
1988	J	`jnl`	Chemical graph matching using transputer networks. Parallel Comput. Andrew T. Brint, Valerie J. Gillet, Michael F. Lynch, Peter Willett, Gordon A. Manson, George A. Wilson
1987	J	`jnl`	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. Valerie J. Gillet, Geoffrey M. Downs, Ai Ling, Michael F. Lynch, Pallapa Venkataram, Jennifer V. Wood, Winfried Dethlefsen
1986	J	`jnl`	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. Valerie J. Gillet, Stephen M. Welford, Michael F. Lynch, Peter Willett, John M. Barnard, Geoffrey M. Downs, Gordon A. Manson, J. Thompson