List of works - Val Gillet

A comparison of field-based similarity searching methods: CatShape, FBSS, and ROCS.

scientific article published on 20 March 2008

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

scientific article published in August 2002

Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework

scientific article published on 05 December 2018

Analysis of data fusion methods in virtual screening: similarity and group fusion

scientific article

Analysis of data fusion methods in virtual screening: theoretical model

scientific article

Analysis of neighborhood behavior in lead optimization and array design

scientific article published in February 2009

Assessment of additive/nonadditive effects in structure-activity relationships: implications for iterative drug design

scientific article

Automating knowledge discovery for toxicity prediction using jumping emerging pattern mining

scientific article published on 8 November 2012

Bioisosteric Replacements Extracted from High Quality Structures in the Protein Databank.

scientific article published on 3 January 2018

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

scientific article

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

Chemoinformatics at the University of Sheffield 2002-2014.

scientific article

Combinatorial library design using a multiobjective genetic algorithm

scientific article

Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst

scientific article published in March 2005

Compression of molecular interaction fields using wavelet thumbnails: application to molecular alignment

scientific article published on 27 February 2012

Designing focused libraries using MoSELECT.

scientific article

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

scientific article published on 26 September 2019

Development and validation of an improved algorithm for overlaying flexible molecules

scientific article

Emerging pattern mining to aid toxicological knowledge discovery

scientific article published on 18 June 2014

Enhancing reaction-based de novo design using a multi-label reaction class recommender

scientific article published on 28 February 2020

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

scientific article published in September 2004

Evolving interpretable structure-activity relationship models. 2. Using multiobjective optimization to derive multiple models.

scientific article

Evolving interpretable structure-activity relationships. 1. Reduced graph queries

scientific article published on 17 July 2008

Further development of reduced graphs for identifying bioactive compounds

scientific article published in March 2003

Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques

scientific article published in November 2004

Identification of compounds that rescue otic and myelination defects in the zebrafish adgrg6 (gpr126) mutant

scientific article published on 10 June 2019

Incorporating partial matches within multi-objective pharmacophore identification

scientific article published in December 2006

Introducing the consensus modeling concept in genetic algorithms: application to interpretable discriminant analysis

scientific article published in September 2006

Investigation of the use of spectral clustering for the analysis of molecular data

scientific article

Knowledge-based approach to de novo design using reaction vectors

scientific article

Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity

scientific article

Library design, synthesis, and screening: pyridine dicarbonitriles as potential prion disease therapeutics

scientific article published in January 2006

Multiobjective Optimization in Quantitative Structure−Activity Relationships: Deriving Accurate and Interpretable QSARs

article

Multiobjective optimization of pharmacophore hypotheses: bias toward low-energy conformations

scientific article published in December 2009

New directions in library design and analysis

scientific article

Optimizing the size and configuration of combinatorial libraries

scientific article

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

scientific article

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

scientific article

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

scientific article published in 2000

Reduced Graphs and Their Applications in Chemoinformatics ⬇️

scientific article published on January 1, 2011

Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs

scientific article published on 20 February 2007

SPROUT: a program for structure generation

scientific article published in April 1993

Scaffold hopping using clique detection applied to reduced graphs

scientific article published in March 2006

Similarity Searching Using Reduced Graphs

scientific article published on 12 February 2003

SuperStar: improved knowledge-based interaction fields for protein binding sites

scientific article

Three-dimensional pharmacophore methods in drug discovery

scientific article published on January 2010

Training similarity measures for specific activities: application to reduced graphs

scientific article published in March 2006

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

scientific article published in June 2009

Wavelet Approximation of GRID Fields: Application to Quantitative Structure-Activity Relationships

scientific article published on 23 September 2010

List of works by Val Gillet

A comparison of field-based similarity searching methods: CatShape, FBSS, and ROCS.

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

Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework

Analysis of data fusion methods in virtual screening: similarity and group fusion

Analysis of data fusion methods in virtual screening: theoretical model

Analysis of neighborhood behavior in lead optimization and array design

Assessment of additive/nonadditive effects in structure-activity relationships: implications for iterative drug design

Automating knowledge discovery for toxicity prediction using jumping emerging pattern mining

Bioisosteric Replacements Extracted from High Quality Structures in the Protein Databank.

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

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

Chemoinformatics at the University of Sheffield 2002-2014.

Combinatorial library design using a multiobjective genetic algorithm

Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst

Compression of molecular interaction fields using wavelet thumbnails: application to molecular alignment

Designing focused libraries using MoSELECT.

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

Development and validation of an improved algorithm for overlaying flexible molecules

Emerging pattern mining to aid toxicological knowledge discovery

Enhancing reaction-based de novo design using a multi-label reaction class recommender

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

Evolving interpretable structure-activity relationship models. 2. Using multiobjective optimization to derive multiple models.

Evolving interpretable structure-activity relationships. 1. Reduced graph queries

Further development of reduced graphs for identifying bioactive compounds

Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques

Identification of compounds that rescue otic and myelination defects in the zebrafish adgrg6 (gpr126) mutant

Incorporating partial matches within multi-objective pharmacophore identification

Introducing the consensus modeling concept in genetic algorithms: application to interpretable discriminant analysis

Investigation of the use of spectral clustering for the analysis of molecular data

Knowledge-based approach to de novo design using reaction vectors

Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity

Library design, synthesis, and screening: pyridine dicarbonitriles as potential prion disease therapeutics

Multiobjective Optimization in Quantitative Structure−Activity Relationships: Deriving Accurate and Interpretable QSARs

Multiobjective optimization of pharmacophore hypotheses: bias toward low-energy conformations

New directions in library design and analysis

Optimizing the size and configuration of combinatorial libraries

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

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

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

Reduced Graphs and Their Applications in Chemoinformatics ⬇️

Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs

SPROUT: a program for structure generation

Scaffold hopping using clique detection applied to reduced graphs

Similarity Searching Using Reduced Graphs

SuperStar: improved knowledge-based interaction fields for protein binding sites

Three-dimensional pharmacophore methods in drug discovery

Training similarity measures for specific activities: application to reduced graphs

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

Wavelet Approximation of GRID Fields: Application to Quantitative Structure-Activity Relationships