Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature.

[BibT_eX]

[DOI]

Gian Marco Ghiandoni

Michael J. Bodkin

J. Chem. Inf. Model., 2019

2018

Effect of missing data on multitask prediction methods.

[BibT_eX]

[DOI]

Antonio de la Vega de León

Beining Chen

Valerie J. Gillet

J. Cheminformatics, 2018

2015

Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis.

[BibT_eX]

[DOI]

Eleanor J. Gardiner

Valerie J. Gillet

J. Chem. Inf. Model., 2015

2014

Emerging Pattern Mining To Aid Toxicological Knowledge Discovery.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2014

Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2014

2013

Toxicological knowledge discovery by mining emerging patterns from toxicity data.

[BibT_eX]

[DOI]

J. Cheminformatics, 2013

2012

Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2012

Compression of Molecular Interaction Fields Using Wavelet Thumbnails: Application to Molecular Alignment.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2012

Development and validation of an improved algorithm for overlaying flexible molecules.

[BibT_eX]

[DOI]

J. Comput. Aided Mol. Des., 2012

2010

Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity.

[BibT_eX]

[DOI]

Visakan Kadirkamanathan

Christopher N. Luscombe

Simon J. F. Macdonald

J. Chem. Inf. Model., 2010

2009

Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance.

[BibT_eX]

[DOI]

Stat. Anal. Data Min., 2009

Knowledge-Based Approach to <i>de Novo</i> Design Using Reaction Vectors.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2009

Analysis of Neighborhood Behavior in Lead Optimization and Array Design.

[BibT_eX]

[DOI]

George Papadatos

Anthony W. J. Cooper

Visakan Kadirkamanathan

Simon J. F. Macdonald

J. Chem. Inf. Model., 2009

Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2009

Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2009

2008

A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2008

Evolving Interpretable Structure-Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2008

Evolving Interpretable Structure-Activity Relationships. 1. Reduced Graph Queries.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2008

2007

Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2007

Data mining of search engine logs.

[BibT_eX]

[DOI]

J. Assoc. Inf. Sci. Technol., 2007

2006

Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2006

Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2006

Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis.

[BibT_eX]

[DOI]

Paulette A. Greenidge

J. Chem. Inf. Model., 2006

Training Similarity Measures for Specific Activities: Application to Reduced Graphs.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2006

Scaffold Hopping Using Clique Detection Applied to Reduced Graphs.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2006

Incorporating partial matches within multiobjective pharmacophore identification.

[BibT_eX]

[DOI]

Simon J. Cottrell

Valerie J. Gillet

Robin Taylor

J. Comput. Aided Mol. Des., 2006

Query transformations and their role in Web searching by the general public.

[BibT_eX]

[DOI]

Inf. Res., 2006

2005

Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2005

2004

Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2004

Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques.

[BibT_eX]

[DOI]

J. Comput. Aided Mol. Des., 2004

2003

Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis.

[BibT_eX]

[DOI]

J. Inf. Sci., 2003

Optimizing the Size and Configuration of Combinatorial Libraries.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2003

Similarity Searching Using Reduced Graphs.

[BibT_eX]

[DOI]

Valerie J. Gillet

Peter Willett

John Bradshaw

J. Chem. Inf. Comput. Sci., 2003

Further Development of Reduced Graphs for Identifying Bioactive Compounds.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2003

2002

Combinatorial Library Design Using a Multiobjective Genetic Algorithm.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 2002

A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP.

[BibT_eX]

[DOI]

J. Comput. Aided Mol. Des., 2002

Reactant- and product-based approaches to the design of combinatorial libraries.

[BibT_eX]

[DOI]

Valerie J. Gillet

J. Comput. Aided Mol. Des., 2002

2001

Calculating the knowledge-based similarity of functional groups using crystallographic data.

[BibT_eX]

[DOI]

J. Comput. Aided Mol. Des., 2001

2000

Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors.

[BibT_eX]

[DOI]

Ansgar Schuffenhauer

Valerie J. Gillet

Peter Willett

J. Chem. Inf. Comput. Sci., 2000

1999

Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1999

Computational analysis of molecular diversity for drug discovery.

[BibT_eX]

[DOI]

Proceedings of the Third Annual International Conference on Research in Computational Molecular Biology, 1999

1998

Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms.

[BibT_eX]

[DOI]

Valerie J. Gillet

Peter Willett

John Bradshaw

J. Chem. Inf. Comput. Sci., 1998

Similarity and Dissimilarity Methods for Processing Chemical Structure Databases.

[BibT_eX]

[DOI]

Comput. J., 1998

1997

The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries.

[BibT_eX]

[DOI]

Valerie J. Gillet

Peter Willett

John Bradshaw

J. Chem. Inf. Comput. Sci., 1997

1995

SPROUT: 3D Structure Generation Using Templates.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1995

1994

Evaluation of the screening stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic Chemical Structures in Patents.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1994

SPROUT: Recent developments in the de novo design of molecules.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1994

1993

Computer storage and retrieval of generic chemical structures in patents. 15. Generation of topological fragment descriptors from nontopological representations of generic structure components.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1993

SPROUT: A program for structure generation.

[BibT_eX]

[DOI]

J. Comput. Aided Mol. Des., 1993

1992

Computer storage and retrieval of generic chemical structures in patents. 14. Fragment generation from generic structures.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1992

1991

Computer storage and retrieval of generic chemical structures in patents. 13. Reduced graph generation.

[BibT_eX]

[DOI]

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.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1991

Computer storage and retrieval of generic chemical structures in patents. 11. Theoretical aspects of the use of structure languages in a retrieval system.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1991

1989

Computer storage and retrieval of generic chemical structures in patents. 10. Assignment and logical bubble-up of ring screens for structurally explicit generics.

[BibT_eX]

[DOI]

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.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1989

Theoretical aspects of ring perception and development of the extended set of smallest rings concept.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1989

Review of ring perception algorithms for chemical graphs.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1989

1988

Chemical graph matching using transputer networks.

[BibT_eX]

[DOI]

Parallel Comput., 1988

1987

Computer storage and retrieval of generic chemical structures in patents. 8. Reduced chemical graphs and their applications in generic chemical structure retrieval.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1987

1986

Computer storage and retrieval of generic chemical structures in patents. 7. Parallel simulation of a relaxation algorithm for chemical substructure search.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1986

Valerie J. Gillet

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