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ORCIDValerie J. Gillet
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- affiliation: University of Sheffield, UK
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2020 – today
- 2024
[j63]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): 3670-3688 (2024)- 2023
- [c3]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: 303-311 - [i1]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 abs/2301.13507 (2023) - 2022
- [j62]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): 32 (2022) - [c2]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: 127-139 - 2020
- [j61]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): 783-803 (2020)
2010 – 2019
- 2019
- [j60]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): 98-116 (2019) - [j59]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): 4167-4187 (2019) - 2018
- [j58]Antonio de la Vega de León, Beining Chen, Valerie J. Gillet:
Effect of missing data on multitask prediction methods. J. Cheminformatics 10(1): 26 (2018) - [e1]Gobinda Chowdhury, Julie McLeod, Valerie J. Gillet, Peter Willett:
Transforming Digital Worlds - 13th International Conference, iConference 2018, Sheffield, UK, March 25-28, 2018, Proceedings. Lecture Notes in Computer Science 10766, Springer 2018, ISBN 978-3-319-78104-4 [contents] - 2015
- [j57]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): 1781-1803 (2015) - 2014
- [j56]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): 1864-1879 (2014) - [j55]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): 3302-3319 (2014) - 2013
- [j54]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): 9 (2013) - 2012
- [j53]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): 451-472 (2012) - [j52]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): 757-769 (2012) - [j51]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): 3074-3087 (2012) - 2010
- [j50]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): 1872-1886 (2010)
2000 – 2009
- 2009
- [j49]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): 195-208 (2009) - [j48]Hina Patel, Michael J. Bodkin, Beining Chen, Valerie J. Gillet:
Knowledge-Based Approach to de Novo Design Using Reaction Vectors. J. Chem. Inf. Model. 49(5): 1163-1184 (2009) - [j47]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): 1330-1346 (2009) - [j46]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): 2761-2773 (2009) - [j45]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): 103-114 (2009) - 2008
- [j44]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): 719-729 (2008) - [j43]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): 1543-1557 (2008) - [j42]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): 1558-1570 (2008) - 2007
- [j41]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): 2382-2400 (2007) - [j40]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): 354-366 (2007) - 2006
- [j39]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) - [j38]Simon J. Cottrell, Valerie J. Gillet, Robin Taylor:
Incorporating partial matches within multiobjective pharmacophore identification. J. Comput. Aided Mol. Des. 20(12): 735-749 (2006) - [j37]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): 503-511 (2006) - [j36]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): 577-586 (2006) - [j35]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): 2110-2124 (2006) - [j34]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): 2193-2205 (2006) - [j33]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): 2206-2219 (2006) - 2005
- [j32]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): 461-476 (2005) - 2004
- [j31]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): 665-682 (2004) - [j30]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): 1840-1848 (2004) - 2003
- [j29]Valerie J. Gillet, Peter Willett, John Bradshaw:
Similarity Searching Using Reduced Graphs. J. Chem. Inf. Comput. Sci. 43(2): 338-345 (2003) - [j28]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): 346-356 (2003) - [j27]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): 381-390 (2003) - [j26]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): 249-267 (2003) - 2002
- [j25]Valerie J. Gillet:
Reactant- and product-based approaches to the design of combinatorial libraries. J. Comput. Aided Mol. Des. 16(5-6): 371-380 (2002) - [j24]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): 653-681 (2002) - [j23]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): 375-385 (2002) - 2001
- [j22]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): 835-857 (2001) - 2000
- [j21]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): 295-307 (2000)
1990 – 1999
- 1999
- [j20]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): 169-177 (1999) - [c1]Martin J. Bayley, Valerie J. Gillet, Peter Willett, John Bradshaw, Darren V. S. Green:
Computational analysis of molecular diversity for drug discovery. RECOMB 1999: 321-330 - 1998
- [j19]Valerie J. Gillet, David J. Wild, Peter Willett, John Bradshaw:
Similarity and Dissimilarity Methods for Processing Chemical Structure Databases. Comput. J. 41(8): 547-558 (1998) - [j18]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): 165-179 (1998) - 1997
- [j17]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): 731-740 (1997) - 1995
- [j16]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): 479-493 (1995) - 1994
- [j15]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): 39-46 (1994) - [j14]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): 207-217 (1994) - 1993
- [j13]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): 127-153 (1993) - [j12]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): 369-377 (1993) - 1992
- [j11]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): 453-462 (1992) - 1991
- [j10]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): 233-253 (1991) - [j9]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): 253-260 (1991) - [j8]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): 260-270 (1991)
1980 – 1989
- 1989
- [j7]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): 172-187 (1989) - [j6]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): 187-206 (1989) - [j5]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): 207-214 (1989) - [j4]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): 215-224 (1989) - 1988
- [j3]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): 295-300 (1988) - 1987
- [j2]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): 126-137 (1987) - 1986
- [j1]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): 118-126 (1986)
Coauthor Index
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