68 results on '"Valerie J. Gillet"'
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2. An Analysis of Classification Approaches for Hit Song Prediction Using Engineered Metadata Features with Lyrics and Audio Features.
3. Virtual Screening Based on Electrostatic Similarity and Flexible Ligands.
4. An Analysis of Classification Approaches for Hit Song Prediction using Engineered Metadata Features with Lyrics and Audio Features.
5. Enhancing reaction-based de novo design using a multi-label reaction class recommender.
6. Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature.
7. Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework.
8. Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction.
9. Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis.
10. Emerging Pattern Mining To Aid Toxicological Knowledge Discovery.
11. Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data.
12. Development and validation of an improved algorithm for overlaying flexible molecules.
13. Compression of Molecular Interaction Fields Using Wavelet Thumbnails: Application to Molecular Alignment.
14. Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining.
15. Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity.
16. Computational analysis of molecular diversity for drug discovery.
17. Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance.
18. Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening.
19. Knowledge-Based Approach to de Novo Design Using Reaction Vectors.
20. Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations.
21. Analysis of Neighborhood Behavior in Lead Optimization and Array Design.
22. A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS.
23. Evolving Interpretable Structure-Activity Relationships. 1. Reduced Graph Queries.
24. Evolving Interpretable Structure-Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models.
25. Data mining of search engine logs.
26. Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs.
27. Incorporating partial matches within multiobjective pharmacophore identification.
28. Scaffold Hopping Using Clique Detection Applied to Reduced Graphs.
29. Training Similarity Measures for Specific Activities: Application to Reduced Graphs.
30. Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis.
31. Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model.
32. Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion.
33. Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst.
34. Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques.
35. Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients.
36. Similarity Searching Using Reduced Graphs.
37. Optimizing the Size and Configuration of Combinatorial Libraries.
38. Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis.
39. Further Development of Reduced Graphs for Identifying Bioactive Compounds.
40. Effect of missing data on multitask prediction methods.
41. A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP.
42. Reactant- and product-based approaches to the design of combinatorial libraries.
43. Combinatorial Library Design Using a Multiobjective Genetic Algorithm.
44. Calculating the knowledge-based similarity of functional groups using crystallographic data.
45. Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors.
46. Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties.
47. Similarity and Dissimilarity Methods for Processing Chemical Structure Databases.
48. Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms.
49. The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries.
50. SPROUT: 3D Structure Generation Using Templates.
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