Computer storage and retrieval of generic chemical structures in patents. 7. Parallel simulation of a relaxation algorithm for chemical substructure search. - Valerie J. Gillet; Stephen M. Welford; Michael F. Lynch; Peter Willett 002; John M. Barnard; Geoffrey M. Downs; Gordon A. Manson; J. Thompson (J. Chem. Inf. Comput. Sci., 1986)

Computer storage and retrieval of generic chemical structures in patents. 8. Reduced chemical graphs and their applications in generic chemical structure retrieval. - Valerie J. Gillet; Geoffrey M. Downs; Ai Ling; Michael F. Lynch; Pallapa Venkataram; Jennifer V. Wood; Winfried Dethlefsen (J. Chem. Inf. Comput. Sci., 1987)

Chemical graph matching using transputer networks. - Andrew T. Brint; Valerie J. Gillet; Michael F. Lynch; Peter Willett 002; Gordon A. Manson; George A. Wilson (Parallel Comput., 1988)

Review of ring perception algorithms for chemical graphs. - Geoffrey M. Downs; Valerie J. Gillet; John D. Holliday; Michael F. Lynch (J. Chem. Inf. Comput. Sci., 1989)

Theoretical aspects of ring perception and development of the extended set of smallest rings concept. - Geoffrey M. Downs; Valerie J. Gillet; John D. Holliday; Michael F. Lynch (J. Chem. Inf. Comput. Sci., 1989)

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. - Geoffrey M. Downs; Valerie J. Gillet; John D. Holliday; Michael F. Lynch (J. Chem. Inf. Comput. Sci., 1989)

Computer storage and retrieval of generic chemical structures in patents. 10. Assignment and logical bubble-up of ring screens for structurally explicit generics. - Geoffrey M. Downs; Valerie J. Gillet; John D. Holliday; Michael F. Lynch (J. Chem. Inf. Comput. Sci., 1989)

Computer storage and retrieval of generic chemical structures in patents. 11. Theoretical aspects of the use of structure languages in a retrieval system. - Winfried Dethlefsen; Michael F. Lynch; Valerie J. Gillet; Geoffrey M. Downs; John D. Holliday; John M. Barnard (J. Chem. Inf. Comput. Sci., 1991)

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. - Winfried Dethlefsen; Michael F. Lynch; Valerie J. Gillet; Geoffrey M. Downs; John D. Holliday; John M. Barnard (J. Chem. Inf. Comput. Sci., 1991)

Computer storage and retrieval of generic chemical structures in patents. 13. Reduced graph generation. - Valerie J. Gillet; Geoffrey M. Downs; John D. Holliday; Michael F. Lynch; Winfried Dethlefsen (J. Chem. Inf. Comput. Sci., 1991)

Computer storage and retrieval of generic chemical structures in patents. 14. Fragment generation from generic structures. - John D. Holliday; Geoffrey M. Downs; Valerie J. Gillet; Michael F. Lynch (J. Chem. Inf. Comput. Sci., 1992)

SPROUT: A program for structure generation. - Valerie J. Gillet; A. Peter Johnson; Paulina Mata; Sandor Sike; Philip Williams (J. Comput. Aided Mol. Des., 1993)

Computer storage and retrieval of generic chemical structures in patents. 15. Generation of topological fragment descriptors from nontopological representations of generic structure components. - John D. Holliday; Geoffrey M. Downs; Valerie J. Gillet; Michael F. Lynch (J. Chem. Inf. Comput. Sci., 1993)

SPROUT: Recent developments in the de novo design of molecules. - Valerie J. Gillet; William Newell; Paulina Mata; Glenn J. Myatt; Sandor Sike; Zsolt Zsoldos; A. Peter Johnson (J. Chem. Inf. Comput. Sci., 1994)

Evaluation of the screening stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic Chemical Structures in Patents. - John D. Holliday; Geoffrey M. Downs; Valerie J. Gillet; Michael F. Lynch; Winfried Dethlefsen (J. Chem. Inf. Comput. Sci., 1994)

SPROUT: 3D Structure Generation Using Templates. - Paulina Mata; Valerie J. Gillet; A. Peter Johnson; Jorge Lampreia; Glenn J. Myatt; Sandor Sike; Anna L. Stebbings (J. Chem. Inf. Comput. Sci., 1995)

The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries. - Valerie J. Gillet; Peter Willett 002; John Bradshaw (J. Chem. Inf. Comput. Sci., 1997)

Similarity and Dissimilarity Methods for Processing Chemical Structure Databases. - Valerie J. Gillet; David J. Wild 002; Peter Willett 002; John Bradshaw (Comput. J., 1998)

Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms. - Valerie J. Gillet; Peter Willett 002; John Bradshaw (J. Chem. Inf. Comput. Sci., 1998)

Computational analysis of molecular diversity for drug discovery. - Martin J. Bayley; Valerie J. Gillet; Peter Willett 002; John Bradshaw; Darren V. S. Green (RECOMB, 1999)

Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties. - Valerie J. Gillet; Peter Willett 002; John Bradshaw; Darren V. S. Green (J. Chem. Inf. Comput. Sci., 1999)

Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors. - Ansgar Schuffenhauer; Valerie J. Gillet; Peter Willett 002 (J. Chem. Inf. Comput. Sci., 2000)

Calculating the knowledge-based similarity of functional groups using crystallographic data. - Paul Watson 002; Peter Willett 002; Valerie J. Gillet; Marcel L. Verdonk (J. Comput. Aided Mol. Des., 2001)

Reactant- and product-based approaches to the design of combinatorial libraries. - Valerie J. Gillet (J. Comput. Aided Mol. Des., 2002)

A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP. - Yogendra Patel; Valerie J. Gillet; Gianpaolo Bravi; Andrew R. Leach (J. Comput. Aided Mol. Des., 2002)

Combinatorial Library Design Using a Multiobjective Genetic Algorithm. - Valerie J. Gillet; Wael Khatib; Peter Willett 002; Peter J. Fleming; Darren V. S. Green (J. Chem. Inf. Comput. Sci., 2002)

Further Development of Reduced Graphs for Identifying Bioactive Compounds. - Edward J. Barker; Eleanor J. Gardiner; Valerie J. Gillet; Paula Kitts; Jeff Morris (J. Chem. Inf. Comput. Sci., 2003)

Similarity Searching Using Reduced Graphs. - Valerie J. Gillet; Peter Willett 002; John Bradshaw (J. Chem. Inf. Comput. Sci., 2003)

Optimizing the Size and Configuration of Combinatorial Libraries. - Trudi Wright; Valerie J. Gillet; Darren V. S. Green; Stephen D. Pickett (J. Chem. Inf. Comput. Sci., 2003)

Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis. - Neal Bishop; Valerie J. Gillet; John D. Holliday; Peter Willett 002 (J. Inf. Sci., 2003)

Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques. - Simon J. Cottrell; Valerie J. Gillet; Robin Taylor; David J. Wilton (J. Comput. Aided Mol. Des., 2004)

Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients. - Martin Whittle; Valerie J. Gillet; Peter Willett 002; Alexander Alex; Jens Loesel (J. Chem. Inf. Model., 2004)

Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst. - Rajendra Kristam; Valerie J. Gillet; Richard A. Lewis; David A. Thorner (J. Chem. Inf. Model., 2005)

Query transformations and their role in Web searching by the general public. - Martin Whittle; Barry Eaglestone; Nigel Ford; Valerie J. Gillet; Andrew D. Madden (Inf. Res., 2006)

Incorporating partial matches within multiobjective pharmacophore identification. - Simon J. Cottrell; Valerie J. Gillet; Robin Taylor (J. Comput. Aided Mol. Des., 2006)

Scaffold Hopping Using Clique Detection Applied to Reduced Graphs. - Edward J. Barker; David Buttar; David A. Cosgrove; Eleanor J. Gardiner; Paula Kitts; Peter Willett 002; Valerie J. Gillet (J. Chem. Inf. Model., 2006)

Training Similarity Measures for Specific Activities: Application to Reduced Graphs. - Kristian Birchall; Valerie J. Gillet; Gavin Harper; Stephen D. Pickett (J. Chem. Inf. Model., 2006)

Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis. - Milan Ganguly; Nathan Brown; Ansgar Schuffenhauer; Peter Ertl; Valerie J. Gillet; Paulette A. Greenidge (J. Chem. Inf. Model., 2006)

Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model. - Martin Whittle; Valerie J. Gillet; Peter Willett 002; Jens Loesel (J. Chem. Inf. Model., 2006)

Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion. - Martin Whittle; Valerie J. Gillet; Peter Willett 002; Jens Loesel (J. Chem. Inf. Model., 2006)

Data mining of search engine logs. - Martin Whittle; Barry Eaglestone; Nigel Ford; Valerie J. Gillet; Andrew D. Madden (J. Assoc. Inf. Sci. Technol., 2007)

Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs. - Eleanor J. Gardiner; Valerie J. Gillet; Peter Willett 002; David A. Cosgrove (J. Chem. Inf. Model., 2007)

Evolving Interpretable Structure-Activity Relationships. 1. Reduced Graph Queries. - Kristian Birchall; Valerie J. Gillet; Gavin Harper; Stephen D. Pickett (J. Chem. Inf. Model., 2008)

Evolving Interpretable Structure-Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models. - Kristian Birchall; Valerie J. Gillet; Gavin Harper; Stephen D. Pickett (J. Chem. Inf. Model., 2008)

A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS. - Kirstin Moffat; Valerie J. Gillet; Martin Whittle; Gianpaolo Bravi; Andrew R. Leach (J. Chem. Inf. Model., 2008)

Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening. - Kristian Birchall; Valerie J. Gillet; Peter Willett 002; Pierre Ducrot; Claude Luttmann (J. Chem. Inf. Model., 2009)

Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations. - Eleanor J. Gardiner; David A. Cosgrove; Robin Taylor; Valerie J. Gillet (J. Chem. Inf. Model., 2009)

Analysis of Neighborhood Behavior in Lead Optimization and Array Design. - George Papadatos; Anthony W. J. Cooper; Visakan Kadirkamanathan; Simon J. F. Macdonald; Iain M. McLay; Stephen D. Pickett; John Pritchard; Peter Willett 002; Valerie J. Gillet (J. Chem. Inf. Model., 2009)

Knowledge-Based Approach to de Novo Design Using Reaction Vectors. - Hina Patel; Michael J. Bodkin; Beining Chen; Valerie J. Gillet (J. Chem. Inf. Model., 2009)

Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance. - Eleanor J. Gardiner; Valerie J. Gillet; Maciej Haranczyk; Jérôme Hert; John D. Holliday; Nurul Malim; Yogendra Patel; Peter Willett 002 (Stat. Anal. Data Min., 2009)

Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity. - George Papadatos; Muhammad Alkarouri; Valerie J. Gillet; Peter Willett 002; Visakan Kadirkamanathan; Christopher N. Luscombe; Gianpaolo Bravi; Nicola J. Richmond; Stephen D. Pickett; Jameed Hussain; John Pritchard; Anthony W. J. Cooper; et al. (J. Chem. Inf. Model., 2010)

Development and validation of an improved algorithm for overlaying flexible molecules. - Robin Taylor; Jason C. Cole; David A. Cosgrove; Eleanor J. Gardiner; Valerie J. Gillet; Oliver Korb (J. Comput. Aided Mol. Des., 2012)

Compression of Molecular Interaction Fields Using Wavelet Thumbnails: Application to Molecular Alignment. - Richard L. Martin 001; Eleanor J. Gardiner; Stefan Senger; Valerie J. Gillet (J. Chem. Inf. Model., 2012)

Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining. - Richard Sherhod; Valerie J. Gillet; Philip N. Judson; Jonathan D. Vessey (J. Chem. Inf. Model., 2012)

Toxicological knowledge discovery by mining emerging patterns from toxicity data. - Richard Sherhod; Valerie J. Gillet; Thierry Hanser; Philip N. Judson; Jonathan D. Vessey (J. Cheminformatics, 2013)

Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data. - Sonny Gan; David A. Cosgrove; Eleanor J. Gardiner; Valerie J. Gillet (J. Chem. Inf. Model., 2014)

Emerging Pattern Mining To Aid Toxicological Knowledge Discovery. - Richard Sherhod; Philip N. Judson; Thierry Hanser; Jonathan D. Vessey; Samuel J. Webb; Valerie J. Gillet (J. Chem. Inf. Model., 2014)

Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis. - Eleanor J. Gardiner; Valerie J. Gillet (J. Chem. Inf. Model., 2015)

Effect of missing data on multitask prediction methods. - Antonio de la Vega de León; Beining Chen; Valerie J. Gillet (J. Cheminformatics, 2018)

Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature. - Gian Marco Ghiandoni; Michael J. Bodkin; Beining Chen; Dimitar Hristozov; James E. A. Wallace; James Webster; Valerie J. Gillet (J. Chem. Inf. Model., 2019)

Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework. - Matthew P. Seddon; David A. Cosgrove; Martin J. Packer; Valerie J. Gillet (J. Chem. Inf. Model., 2019)

Enhancing reaction-based de novo design using a multi-label reaction class recommender. - Gian Marco Ghiandoni; Michael J. Bodkin; Beining Chen; Dimitar Hristozov; James E. A. Wallace; James Webster; Valerie J. Gillet (J. Comput. Aided Mol. Des., 2020)

Virtual Screening Based on Electrostatic Similarity and Flexible Ligands. - Savíns Puertas-Martín; Juana López Redondo; Antonio-Jesús Banegas-Luna; Ester M. Garzón; Horacio Emilio Pérez Sánchez; Valerie J. Gillet; Pilar M. Ortigosa (ICCSA (Workshops 2), 2022)

Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction. - Moritz Walter; Luke N. Allen; Antonio de la Vega de León; Samuel J. Webb; Valerie J. Gillet (J. Cheminformatics, 2022)

An Analysis of Classification Approaches for Hit Song Prediction Using Engineered Metadata Features with Lyrics and Audio Features. - Mengyisong Zhao; Morgan Harvey; David Cameron; Frank Hopfgartner; Valerie J. Gillet (iConference (1), 2023)

Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features. - Moritz Walter; Samuel J. Webb; Valerie J. Gillet (J. Chem. Inf. Model., 2024)

Visualising lead optimisation series using reduced graphs. - Jessica Stacey; Baptiste Canault; Stephen D. Pickett; Valerie J. Gillet (J. Cheminformatics, 2025)