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Items: 48

1.

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

Seddon MP, Cosgrove DA, Packer MJ, Gillet VJ.

J Chem Inf Model. 2019 Jan 28;59(1):98-116. doi: 10.1021/acs.jcim.8b00676. Epub 2018 Dec 5.

PMID:
30462505
2.

Effect of missing data on multitask prediction methods.

de la Vega de León A, Chen B, Gillet VJ.

J Cheminform. 2018 May 22;10(1):26. doi: 10.1186/s13321-018-0281-z.

3.

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

Seddon MP, Cosgrove DA, Gillet VJ.

ChemMedChem. 2018 Mar 20;13(6):607-613. doi: 10.1002/cmdc.201700679. Epub 2018 Feb 12.

4.

Chemoinformatics at the University of Sheffield 2002-2014.

Gillet VJ, Holliday JD, Willett P.

Mol Inform. 2015 Sep;34(9):598-607. doi: 10.1002/minf.201500004. Epub 2015 Jun 23. Review.

5.

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

Gardiner EJ, Gillet VJ.

J Chem Inf Model. 2015 Sep 28;55(9):1781-803. doi: 10.1021/acs.jcim.5b00198. Epub 2015 Aug 19. Review.

6.

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

Gan S, Cosgrove DA, Gardiner EJ, Gillet VJ.

J Chem Inf Model. 2014 Dec 22;54(12):3302-19. doi: 10.1021/ci500480b. Epub 2014 Dec 2.

7.

Emerging pattern mining to aid toxicological knowledge discovery.

Sherhod R, Judson PN, Hanser T, Vessey JD, Webb SJ, Gillet VJ.

J Chem Inf Model. 2014 Jul 28;54(7):1864-79. doi: 10.1021/ci5001828. Epub 2014 Jun 18.

8.

Automating knowledge discovery for toxicity prediction using jumping emerging pattern mining.

Sherhod R, Gillet VJ, Judson PN, Vessey JD.

J Chem Inf Model. 2012 Nov 26;52(11):3074-87. doi: 10.1021/ci300254w. Epub 2012 Nov 8.

9.

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

Taylor R, Cole JC, Cosgrove DA, Gardiner EJ, Gillet VJ, Korb O.

J Comput Aided Mol Des. 2012 Apr;26(4):451-72. doi: 10.1007/s10822-012-9573-y. Epub 2012 Apr 27.

10.

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

Martin RL, Gardiner EJ, Senger S, Gillet VJ.

J Chem Inf Model. 2012 Mar 26;52(3):757-69. doi: 10.1021/ci200348h. Epub 2012 Feb 27.

PMID:
22324299
11.

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

Papadatos G, Alkarouri M, Gillet VJ, Willett P, Kadirkamanathan V, Luscombe CN, Bravi G, Richmond NJ, Pickett SD, Hussain J, Pritchard JM, Cooper AW, Macdonald SJ.

J Chem Inf Model. 2010 Oct 25;50(10):1872-86. doi: 10.1021/ci100258p.

PMID:
20873842
12.

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

Martin RL, Gardiner E, Gillet VJ, Muñoz-Muriedas J, Senger S.

Mol Inform. 2010 Sep 17;29(8-9):603-20. doi: 10.1002/minf.201000066. Epub 2010 Sep 23.

PMID:
27463455
13.

Reduced graphs and their applications in chemoinformatics.

Birchall K, Gillet VJ.

Methods Mol Biol. 2011;672:197-212. doi: 10.1007/978-1-60761-839-3_8. Review.

14.

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

Gardiner EJ, Cosgrove DA, Taylor R, Gillet VJ.

J Chem Inf Model. 2009 Dec;49(12):2761-73. doi: 10.1021/ci9002816.

PMID:
19908873
15.

Three-dimensional pharmacophore methods in drug discovery.

Leach AR, Gillet VJ, Lewis RA, Taylor R.

J Med Chem. 2010 Jan 28;53(2):539-58. doi: 10.1021/jm900817u. Review. No abstract available.

PMID:
19831387
16.

Use of reduced graphs to encode bioisosterism for similarity-based virtual screening.

Birchall K, Gillet VJ, Willett P, Ducrot P, Luttmann C.

J Chem Inf Model. 2009 Jun;49(6):1330-46. doi: 10.1021/ci900078h.

PMID:
19485397
17.

Analysis of neighborhood behavior in lead optimization and array design.

Papadatos G, Cooper AW, Kadirkamanathan V, Macdonald SJ, McLay IM, Pickett SD, Pritchard JM, Willett P, Gillet VJ.

J Chem Inf Model. 2009 Feb;49(2):195-208. doi: 10.1021/ci800302g.

PMID:
19434823
18.

Knowledge-based approach to de novo design using reaction vectors.

Patel H, Bodkin MJ, Chen B, Gillet VJ.

J Chem Inf Model. 2009 May;49(5):1163-84. doi: 10.1021/ci800413m.

PMID:
19382767
19.

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

Patel Y, Gillet VJ, Howe T, Pastor J, Oyarzabal J, Willett P.

J Med Chem. 2008 Dec 11;51(23):7552-62. doi: 10.1021/jm801070q.

PMID:
19012393
20.

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

Birchall K, Gillet VJ, Harper G, Pickett SD.

J Chem Inf Model. 2008 Aug;48(8):1558-70. doi: 10.1021/ci800051h. Epub 2008 Jul 19.

PMID:
18637673
21.

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

Birchall K, Gillet VJ, Harper G, Pickett SD.

J Chem Inf Model. 2008 Aug;48(8):1543-57. doi: 10.1021/ci8000502. Epub 2008 Jul 17.

PMID:
18630899
22.

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

Moffat K, Gillet VJ, Whittle M, Bravi G, Leach AR.

J Chem Inf Model. 2008 Apr;48(4):719-29. doi: 10.1021/ci700130j. Epub 2008 Mar 20.

PMID:
18351728
23.

New directions in library design and analysis.

Gillet VJ.

Curr Opin Chem Biol. 2008 Jun;12(3):372-8. doi: 10.1016/j.cbpa.2008.02.015. Epub 2008 Apr 18. Review.

24.

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

Gardiner EJ, Gillet VJ, Willett P, Cosgrove DA.

J Chem Inf Model. 2007 Mar-Apr;47(2):354-66. Epub 2007 Feb 20.

PMID:
17309248
25.

Incorporating partial matches within multi-objective pharmacophore identification.

Cottrell SJ, Gillet VJ, Taylor R.

J Comput Aided Mol Des. 2006 Dec;20(12):735-49. Epub 2007 Jan 4.

26.

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

Whittle M, Gillet VJ, Willett P, Loesel J.

J Chem Inf Model. 2006 Nov-Dec;46(6):2206-19.

PMID:
17125165
27.

Analysis of data fusion methods in virtual screening: theoretical model.

Whittle M, Gillet VJ, Willett P, Loesel J.

J Chem Inf Model. 2006 Nov-Dec;46(6):2193-205.

PMID:
17125164
28.

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

Ganguly M, Brown N, Schuffenhauer A, Ertl P, Gillet VJ, Greenidge PA.

J Chem Inf Model. 2006 Sep-Oct;46(5):2110-24.

PMID:
16995742
29.

Training similarity measures for specific activities: application to reduced graphs.

Birchall K, Gillet VJ, Harper G, Pickett SD.

J Chem Inf Model. 2006 Mar-Apr;46(2):577-86.

PMID:
16562986
30.

Scaffold hopping using clique detection applied to reduced graphs.

Barker EJ, Buttar D, Cosgrove DA, Gardiner EJ, Kitts P, Willett P, Gillet VJ.

J Chem Inf Model. 2006 Mar-Apr;46(2):503-11.

PMID:
16562978
31.

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

Reddy TR, Mutter R, Heal W, Guo K, Gillet VJ, Pratt S, Chen B.

J Med Chem. 2006 Jan 26;49(2):607-15.

PMID:
16420046
32.

Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques.

Cottrell SJ, Gillet VJ, Taylor R, Wilton DJ.

J Comput Aided Mol Des. 2004 Nov;18(11):665-82.

33.

Comparison of conformational analysis techniques to generate pharmacophore hypotheses using catalyst.

Kristam R, Gillet VJ, Lewis RA, Thorner D.

J Chem Inf Model. 2005 Mar-Apr;45(2):461-76.

PMID:
15807512
34.

Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: a comparison of similarity coefficients.

Whittle M, Gillet VJ, Willett P, Alex A, Loesel J.

J Chem Inf Comput Sci. 2004 Sep-Oct;44(5):1840-8.

PMID:
15446844
35.
36.

Optimizing the size and configuration of combinatorial libraries.

Wright T, Gillet VJ, Green DV, Pickett SD.

J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):381-90.

PMID:
12653500
37.

Further development of reduced graphs for identifying bioactive compounds.

Barker EJ, Gardiner EJ, Gillet VJ, Kitts P, Morris J.

J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):346-56.

PMID:
12653496
38.

Similarity searching using reduced graphs.

Gillet VJ, Willett P, Bradshaw J.

J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):338-45.

PMID:
12653495
39.

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

Patel Y, Gillet VJ, Bravi G, Leach AR.

J Comput Aided Mol Des. 2002 Aug-Sep;16(8-9):653-81.

40.

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

Gillet VJ.

Mol Divers. 2002;5(4):245-54. Review. No abstract available.

PMID:
12549675
41.

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

Gillet VJ.

J Comput Aided Mol Des. 2002 May-Jun;16(5-6):371-80. No abstract available.

PMID:
12489685
42.

Multiobjective optimization in quantitative structure-activity relationships: deriving accurate and interpretable QSARs.

Nicolotti O, Gillet VJ, Fleming PJ, Green DV.

J Med Chem. 2002 Nov 7;45(23):5069-80.

PMID:
12408718
43.

Designing focused libraries using MoSELECT.

Gillet VJ, Willett P, Fleming PJ, Green DV.

J Mol Graph Model. 2002 Jun;20(6):491-8.

44.

Combinatorial library design using a multiobjective genetic algorithm.

Gillet VJ, Khatib W, Willett P, Fleming PJ, Green DV.

J Chem Inf Comput Sci. 2002 Mar-Apr;42(2):375-85.

PMID:
11911707
45.

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

Watson P, Willett P, Gillet VJ, Verdonk ML.

J Comput Aided Mol Des. 2001 Sep;15(9):835-57.

PMID:
11776294
47.

Identification of biological activity profiles using substructural analysis and genetic algorithms.

Gillet VJ, Willett P, Bradshaw J.

J Chem Inf Comput Sci. 1998 Mar-Apr;38(2):165-79.

PMID:
9538517
48.

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

Gillet VJ, Newell W, Mata P, Myatt G, Sike S, Zsoldos Z, Johnson AP.

J Chem Inf Comput Sci. 1994 Jan-Feb;34(1):207-17.

PMID:
8144711

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