about
sameAs
Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept AnalysisCalculating the knowledge-based similarity of functional groups using crystallographic data.Investigation of the use of spectral clustering for the analysis of molecular data.Combinatorial library design using a multiobjective genetic algorithm.Analysis of data fusion methods in virtual screening: theoretical model.Analysis of data fusion methods in virtual screening: similarity and group fusion.Designing focused libraries using MoSELECT.Optimizing the size and configuration of combinatorial libraries.Library design, synthesis, and screening: pyridine dicarbonitriles as potential prion disease therapeutics.New directions in library design and analysis.Assessment of additive/nonadditive effects in structure-activity relationships: implications for iterative drug design.Knowledge-based approach to de novo design using reaction vectors.Three-dimensional pharmacophore methods in drug discovery.Reduced graphs and their applications in chemoinformatics.Chemoinformatics at the University of Sheffield 2002-2014.Wavelet Approximation of GRID Fields: Application to Quantitative Structure-Activity Relationships.Development and validation of an improved algorithm for overlaying flexible molecules.Automating knowledge discovery for toxicity prediction using jumping emerging pattern mining.Chemoinformatics Research at the University of Sheffield: A History and Citation AnalysisMultiobjective optimization of pharmacophore hypotheses: bias toward low-energy conformations.SuperStar: improved knowledge-based interaction fields for protein binding sites.Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity.Compression of molecular interaction fields using wavelet thumbnails: application to molecular alignment.A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP.A comparison of field-based similarity searching methods: CatShape, FBSS, and ROCS.Evolving interpretable structure-activity relationships. 1. Reduced graph queries.Evolving interpretable structure-activity relationship models. 2. Using multiobjective optimization to derive multiple models.Analysis of neighborhood behavior in lead optimization and array design.Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques.Bioisosteric Replacements Extracted from High Quality Structures in the Protein Databank.Further development of reduced graphs for identifying bioactive compounds.Emerging pattern mining to aid toxicological knowledge discovery.Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs.Incorporating partial matches within multi-objective pharmacophore identification.Introducing the consensus modeling concept in genetic algorithms: application to interpretable discriminant analysis.Training similarity measures for specific activities: application to reduced graphs.Scaffold hopping using clique detection applied to reduced graphs.SPROUT: a program for structure generation.Multiobjective Optimization in Quantitative Structure−Activity Relationships: Deriving Accurate and Interpretable QSARsUse of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
P50
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P50
description
Professor at the University of Sheffield
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Val Gillet
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Valerie J Gillet
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P1006
P214
P244
P2732
P1006
P106
P1153
7004084776
P214
P244
n2010208293
P2456
P2732
P31
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0000-0002-8403-3111
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1975-01-01T00:00:00Z
P734
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lccn-n2010208293