메뉴 건너뛰기




Volumn 46, Issue 4, 2006, Pages 1806-1818

Data visualization during the early stages of drug discovery

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CONFORMAL MAPPING; DATA REDUCTION; INFORMATION RETRIEVAL; PRINCIPAL COMPONENT ANALYSIS; SELF ORGANIZING MAPS;

EID: 33746893423     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050471a     Document Type: Article
Times cited : (48)

References (46)
  • 1
    • 0032873699 scopus 로고    scopus 로고
    • High-throughput screening for drug discovery: Continually transitioning into new technologies
    • Fox, S.; Farr-Jones, S.; Yund, M. A. High-throughput screening for drug discovery: Continually transitioning into new technologies. J. Biomol. Screening 1999, 4, 183-186.
    • (1999) J. Biomol. Screening , vol.4 , pp. 183-186
    • Fox, S.1    Farr-Jones, S.2    Yund, M.A.3
  • 2
    • 0012044461 scopus 로고    scopus 로고
    • High-throughput screening - Challenges for the future
    • Handon, J. S. High-throughput screening - challenges for the future. Drug Discovery World 2002, Summer, 47-50.
    • (2002) Drug Discovery World , vol.SUMMER , pp. 47-50
    • Handon, J.S.1
  • 3
    • 24144464857 scopus 로고    scopus 로고
    • High throughput screening: Will the past meet the future?
    • Englebienne, P. High throughput screening: Will the past meet the future? Front. Drug Des. Discovery 2005, 1, 69-86.
    • (2005) Front. Drug Des. Discovery , vol.1 , pp. 69-86
    • Englebienne, P.1
  • 4
    • 0035479079 scopus 로고    scopus 로고
    • Rational drug discovery revisited: Interfacing experimental programs with bio- and chemo-informatics
    • Bajorath, J. Rational drug discovery revisited: Interfacing experimental programs with bio- and chemo-informatics. Drug Discovery Today 2001, 6, 989-995.
    • (2001) Drug Discovery Today , vol.6 , pp. 989-995
    • Bajorath, J.1
  • 5
    • 1842532337 scopus 로고    scopus 로고
    • Chemogenomics: An emerging strategy for rapid target and drug discovery
    • Bredel, M.; Jacoby, E. Chemogenomics: An emerging strategy for rapid target and drug discovery. Nat. Rev. Genet. 2004, 5, 262-275.
    • (2004) Nat. Rev. Genet. , vol.5 , pp. 262-275
    • Bredel, M.1    Jacoby, E.2
  • 6
    • 33645265985 scopus 로고    scopus 로고
    • Clustering methods and their uses in computational chemistry
    • Downs, G. M.; Barnard, J. M. Clustering methods and their uses in computational chemistry. Rev. Comput. Chem. 2002, 18, 1-40.
    • (2002) Rev. Comput. Chem. , vol.18 , pp. 1-40
    • Downs, G.M.1    Barnard, J.M.2
  • 7
    • 15744363581 scopus 로고    scopus 로고
    • Metric validation and the receptor relevant subspace concept
    • Pearlman, R. S.; Smith, K. M. Metric validation and the receptor relevant subspace concept. J. Chem. Inf. Comput. Sci. 1999, 39, 28-35.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 28-35
    • Pearlman, R.S.1    Smith, K.M.2
  • 8
    • 0036835460 scopus 로고    scopus 로고
    • Integration of virtual screening and high-throughput screening
    • Bajorath, J. Integration of virtual screening and high-throughput screening. Nat. Rev. Drug Discovery 2002, 1, 882-894.
    • (2002) Nat. Rev. Drug Discovery , vol.1 , pp. 882-894
    • Bajorath, J.1
  • 9
    • 0037068532 scopus 로고    scopus 로고
    • Do structurally similar molecules have similar biological activity?
    • Martin, Y. C.; Kofron, J. L.; Traphagen, L. M. Do structurally similar molecules have similar biological activity? J. Med. Chem. 2002, 45, 4350-4358.
    • (2002) J. Med. Chem. , vol.45 , pp. 4350-4358
    • Martin, Y.C.1    Kofron, J.L.2    Traphagen, L.M.3
  • 10
    • 0012286670 scopus 로고    scopus 로고
    • Pharmacokinetically based mapping device for chemical space navigation
    • Oprea, T. I.; Zamora, I.; Ungell, A. L. Pharmacokinetically based mapping device for chemical space navigation. J. Comb. Chem. 2002, 4, 258-266.
    • (2002) J. Comb. Chem. , vol.4 , pp. 258-266
    • Oprea, T.I.1    Zamora, I.2    Ungell, A.L.3
  • 11
    • 0033981358 scopus 로고    scopus 로고
    • Computational methods for the prediction of 'drug-likeness'
    • Clark, E.; Pickett, S. D. Computational methods for the prediction of 'drug-likeness'. Drug Discovery Today 2000, 5, 49-58.
    • (2000) Drug Discovery Today , vol.5 , pp. 49-58
    • Clark, E.1    Pickett, S.D.2
  • 12
    • 0032572816 scopus 로고    scopus 로고
    • A scoring scheme for discriminating between drugs and nondrugs
    • Sadowski, J.; Kubinyi, H. A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
    • (1998) J. Med. Chem. , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 13
  • 15
    • 0141563645 scopus 로고    scopus 로고
    • Ligand-based combinatorial design of selective purinergic receptor (a2a) antagonists using self-organizing maps
    • Schneider, G.; Nettekoven, M. Ligand-based combinatorial design of selective purinergic receptor (a2a) antagonists using self-organizing maps. J. Comb. Chem. 2003, 5, 233-237.
    • (2003) J. Comb. Chem. , vol.5 , pp. 233-237
    • Schneider, G.1    Nettekoven, M.2
  • 16
    • 0037468884 scopus 로고    scopus 로고
    • A comparison of physicochemical property profiles of development and marketed oral drugs
    • Wenlock, M. C.; Austin, R. P.; Barton, P.; Davis, A. M.; Leeson, P. D. A comparison of physicochemical property profiles of development and marketed oral drugs. J. Med. Chem. 2003, 46, 1250-1256.
    • (2003) J. Med. Chem. , vol.46 , pp. 1250-1256
    • Wenlock, M.C.1    Austin, R.P.2    Barton, P.3    Davis, A.M.4    Leeson, P.D.5
  • 18
    • 0037208311 scopus 로고    scopus 로고
    • Recursive median partitioning for virtual screening of large databases
    • Godden, J. W.; Furr, J. R.; Bajorath, J. Recursive median partitioning for virtual screening of large databases. J. Chem. Inf. Comput. Sci. 2003, 43, 182-188.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 182-188
    • Godden, J.W.1    Furr, J.R.2    Bajorath, J.3
  • 19
    • 0036708538 scopus 로고    scopus 로고
    • Classification of biologically active compounds by median partitioning
    • Godden, J. W.; Xue, L.; Bajorath, J. Classification of biologically active compounds by median partitioning. J. Chem. Inf. Comput. Sci. 2002, 42, 1263-1269.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 1263-1269
    • Godden, J.W.1    Xue, L.2    Bajorath, J.3
  • 20
    • 0036214750 scopus 로고    scopus 로고
    • Virtual screening in drug discovery: Methods, expectations and reality
    • Bajorath, J. Virtual screening in drug discovery: Methods, expectations and reality. Curr. Drug Discovery 2002, March, 24-28.
    • (2002) Curr. Drug Discovery , vol.MARCH , pp. 24-28
    • Bajorath, J.1
  • 22
    • 84887006810 scopus 로고
    • A nonlinear mapping for data structure analysis
    • Sammon, J. W. A nonlinear mapping for data structure analysis. IEEE Trans. Comput. 1969, C-18, 401-409.
    • (1969) IEEE Trans. Comput. , vol.C-18 , pp. 401-409
    • Sammon, J.W.1
  • 24
    • 0037230507 scopus 로고    scopus 로고
    • Partitioning methods for the identification of active molecule
    • Stahura, F. L.; Bajorath, J. Partitioning methods for the identification of active molecule. Curr. Med. Chem. 2003, 10, 707-715.
    • (2003) Curr. Med. Chem. , vol.10 , pp. 707-715
    • Stahura, F.L.1    Bajorath, J.2
  • 26
    • 2942715359 scopus 로고    scopus 로고
    • GPCR-tailored pharmacophore pattern recognition of small molecular ligands
    • von Korff, M.; Steger, M. GPCR-tailored pharmacophore pattern recognition of small molecular ligands. J. Chem. Inf. Comput. Sci. 2004, 44 (3), 1137-1147.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , Issue.3 , pp. 1137-1147
    • Von Korff, M.1    Steger, M.2
  • 27
    • 0043173785 scopus 로고    scopus 로고
    • Chemspace-shuttle: A tool for data mining in drug discovery by classification, projection, and 3d visualization
    • Givehchi, A.; Dietrich, A.; Wrede, P.; Schneider, G. Chemspace-shuttle: A tool for data mining in drug discovery by classification, projection, and 3d visualization. QSAR Comb. Sci. 2003, 22 (5), 549-559.
    • (2003) QSAR Comb. Sci. , vol.22 , Issue.5 , pp. 549-559
    • Givehchi, A.1    Dietrich, A.2    Wrede, P.3    Schneider, G.4
  • 28
    • 84899005666 scopus 로고    scopus 로고
    • Neuroscale: Novel topographic feature extraction with radial basis function networks
    • Lowe, D.; Tipping, M. E. Neuroscale: Novel topographic feature extraction with radial basis function networks. Adv. Neural Inf. Proc. Syst. 1997, 9, 543-549.
    • (1997) Adv. Neural Inf. Proc. Syst. , vol.9 , pp. 543-549
    • Lowe, D.1    Tipping, M.E.2
  • 32
    • 84958980948 scopus 로고    scopus 로고
    • Using directional curvatures to visualize folding patterns of the GTM projection manifolds
    • Dorffner, G., Bischof, H., Hornik, K., Eds.; Springer: Berlin
    • Tiňo, P.; Nabney, I. T.; Sun, Y. Using directional curvatures to visualize folding patterns of the GTM projection manifolds. Artificial Neural Networks - ICANN; Dorffner, G., Bischof, H., Hornik, K., Eds.; Springer: Berlin, 2001; pp 421-428.
    • (2001) Artificial Neural Networks - ICANN , pp. 421-428
    • Tiňo, P.1    Nabney, I.T.2    Sun, Y.3
  • 33
    • 33746928985 scopus 로고    scopus 로고
    • A principled approach to interactive hierarchical non-linear visualization of high-dimensional data
    • Tiňo, P.; Nabney, I. T.; Sun, Y.; Williams, B. S. A principled approach to interactive hierarchical non-linear visualization of high-dimensional data. Comput. Sci. Stat. 2001, 33, 580-587.
    • (2001) Comput. Sci. Stat. , vol.33 , pp. 580-587
    • Tiňo, P.1    Nabney, I.T.2    Sun, Y.3    Williams, B.S.4
  • 34
    • 33746923905 scopus 로고    scopus 로고
    • accessed Oct 2005
    • SciTegic. http://www.scitegic.com/ (accessed Oct 2005).
  • 35
    • 33746912208 scopus 로고    scopus 로고
    • accessed Oct 2005
    • Spotfire. http://www.spotfire.com/ (accessed Oct 2005).
  • 36
    • 0345267230 scopus 로고    scopus 로고
    • Shadow targets: A novel algorithm for topographic projections by radial basis functions
    • Tipping, M. E.; Lowe, D. Shadow targets: A novel algorithm for topographic projections by radial basis functions. Neurocomputing 1998, 19, 211-222.
    • (1998) Neurocomputing , vol.19 , pp. 211-222
    • Tipping, M.E.1    Lowe, D.2
  • 37
    • 0036565797 scopus 로고    scopus 로고
    • Constructing localized non-linear projection manifolds in a principled way: Hierarchical generative topographic mapping
    • Tiňo, P.; Nabney, I. T. Constructing localized non-linear projection manifolds in a principled way: Hierarchical generative topographic mapping. IEEE Trans. Pattern Anal. Mach. Intell. 2002, 24, 639-656.
    • (2002) IEEE Trans. Pattern Anal. Mach. Intell. , vol.24 , pp. 639-656
    • Tiňo, P.1    Nabney, I.T.2
  • 38
    • 84976826673 scopus 로고
    • Vornoi diagrams - Survey of a fundamental geometric data structure
    • Aurenhammer, F. Vornoi diagrams - survey of a fundamental geometric data structure. ACM Comput. Surveys 1991, 3, 345-405.
    • (1991) ACM Comput. Surveys , vol.3 , pp. 345-405
    • Aurenhammer, F.1
  • 39
    • 0025568642 scopus 로고
    • Parallel coordinates: A tool for visualizing multi-dimensional geometry
    • Inselberg, A.; Dimsdale, B. Parallel coordinates: A tool for visualizing multi-dimensional geometry. Proc. IEEE Visualization 1990, 361-375.
    • (1990) Proc. IEEE Visualization , pp. 361-375
    • Inselberg, A.1    Dimsdale, B.2
  • 40
    • 33746878716 scopus 로고    scopus 로고
    • Interactive 3-d visualization of particle systems with partiview
    • Levy, S. Interactive 3-d visualization of particle systems with partiview. Proc. Int. Astronom. Union Symp. 2001, 208, 85-91.
    • (2001) Proc. Int. Astronom. Union Symp. , vol.208 , pp. 85-91
    • Levy, S.1
  • 41
    • 33746876572 scopus 로고    scopus 로고
    • accessed Oct 2005
    • MathWorks. http://www.mathworks.com/ (accessed Oct 2005).
  • 45
    • 9744264881 scopus 로고    scopus 로고
    • Deriving knowledge through data mining high-throughput screening data
    • Diller, D. J.; Hobbs, D. W. Deriving knowledge through data mining high-throughput screening data. J. Med. Chem 2004, 47, 6373-6383.
    • (2004) J. Med. Chem , vol.47 , pp. 6373-6383
    • Diller, D.J.1    Hobbs, D.W.2
  • 46
    • 12844283957 scopus 로고    scopus 로고
    • High-throughput drug discovery: What can we expect from HTS?
    • Gribbon, P.; Sewing, A. High-throughput drug discovery: What can we expect from HTS? Drug Discovery Today 2005, 10 (1), 17-22.
    • (2005) Drug Discovery Today , vol.10 , Issue.1 , pp. 17-22
    • Gribbon, P.1    Sewing, A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.