메뉴 건너뛰기




Volumn 15, Issue 4, 1997, Pages 203-215

Checking the projection display of multivariate data with colored graphs

Author keywords

Autocorrelation; Frequency distribution; Histogram; Interatomic distances; k Largest distortions graph; k LDG; Kohonen's network; Minimal spanning tree; MST; NLM; Nonlinear mapping; PCA; Principal component analysis; QSAR; Self organizing map; SOM

Indexed keywords

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL;

EID: 0031431303     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0263-7855(97)00078-7     Document Type: Article
Times cited : (22)

References (26)
  • 1
    • 0029307137 scopus 로고
    • A nonlinear projection method based on Kohonen's topology preserving maps
    • Kraaiveld M.A., Mao J. A nonlinear projection method based on Kohonen's topology preserving maps. IEEE Trans. Neural Networks. 6:1995;548-559.
    • (1995) IEEE Trans. Neural Networks , vol.6 , pp. 548-559
    • Kraaiveld, M.A.1    Mao, J.2
  • 3
    • 84887006810 scopus 로고
    • A nonlinear mapping for data structure analysis
    • Sammon J.W. Jr. A nonlinear mapping for data structure analysis. IEEE Trans. Comput. C-18:1969;401-409.
    • (1969) IEEE Trans. Comput. , vol.C-18 , pp. 401-409
    • Sammon J.W., Jr.1
  • 4
    • 33947090750 scopus 로고
    • Pattern recognition. A powerful approach to interpreting chemical data
    • Kowalski B.R., Bender C.F. Pattern recognition. A powerful approach to interpreting chemical data. J. Am. Chem. Soc. 94:1972;5632-5639.
    • (1972) J. Am. Chem. Soc. , vol.94 , pp. 5632-5639
    • Kowalski, B.R.1    Bender, C.F.2
  • 5
    • 85162960613 scopus 로고
    • Non-linear mapping for structure-activity and structure-property modelling
    • Domine D., Devillers J., Chastrette M., Karcher W. Non-linear mapping for structure-activity and structure-property modelling. J. Chemometrics. 7:1993;227-242.
    • (1993) J. Chemometrics , vol.7 , pp. 227-242
    • Domine, D.1    Devillers, J.2    Chastrette, M.3    Karcher, W.4
  • 6
    • 0003410791 scopus 로고
    • Heidelberg, Germany: Springer-Verlag
    • Kohonen T. Self-Organizing Maps. 1995;Springer-Verlag, Heidelberg, Germany.
    • (1995) Self-Organizing Maps
    • Kohonen, T.1
  • 7
    • 0025981114 scopus 로고
    • An application of unsupervised neural network methodology (Kohonen topology-preserving mapping) to QSAR analysis
    • Rose V.S., Croall I.F., MacFie H.J.H. An application of unsupervised neural network methodology (Kohonen topology-preserving mapping) to QSAR analysis. Quant. Struct.-Activity Relat. 10:1991;6-15.
    • (1991) Quant. Struct.-Activity Relat. , vol.10 , pp. 6-15
    • Rose, V.S.1    Croall, I.F.2    MacFie, H.J.H.3
  • 10
    • 0001120850 scopus 로고
    • Minimum spanning trees and single linkage cluster analysis
    • Gower J.C., Ross J.S. Minimum spanning trees and single linkage cluster analysis. Appl. Stat. 18:1969;54-64.
    • (1969) Appl. Stat. , vol.18 , pp. 54-64
    • Gower, J.C.1    Ross, J.S.2
  • 11
    • 25344442097 scopus 로고
    • Application of pattern recognition to structure-activity problems. Use of minimal spanning tree
    • Miyashita Y., Takahashi Y., Yotsui Y., Abe H., Sasaki S. Application of pattern recognition to structure-activity problems. Use of minimal spanning tree. Anal. Chim. Acta. 133:1981;615-624.
    • (1981) Anal. Chim. Acta , vol.133 , pp. 615-624
    • Miyashita, Y.1    Takahashi, Y.2    Yotsui, Y.3    Abe, H.4    Sasaki, S.5
  • 12
    • 0029071817 scopus 로고
    • Classification of airborne particles by analytical scanning electron microscopy imaging and a modified Kohonen neural network (3MAP)
    • Wienke D., Xie Y., Hopke P.K. Classification of airborne particles by analytical scanning electron microscopy imaging and a modified Kohonen neural network (3MAP). Anal. Chim. Acta. 310:1995;1-14.
    • (1995) Anal. Chim. Acta , vol.310 , pp. 1-14
    • Wienke, D.1    Xie, Y.2    Hopke, P.K.3
  • 13
    • 0345627412 scopus 로고    scopus 로고
    • SOM_PAK, the Self-Organizing Map Program Package, was prepared by the SOM Programming Team of the Helsinki University of Technology, Laboratory of Computer and Information Science, Rakentajanaukio 2 C, SF-02150, Espoo, Finland. It is available free of charge by anonymous FTP connection on the Internet or 130.233.168.48). Both UNIX and MS-DOS versions are available
    • SOM_PAK, the Self-Organizing Map Program Package, was prepared by the SOM Programming Team of the Helsinki University of Technology, Laboratory of Computer and Information Science, Rakentajanaukio 2 C, SF-02150, Espoo, Finland. It is available free of charge by anonymous FTP connection on the Internet (cochlea.hut.fi or 130.233.168.48). Both UNIX and MS-DOS versions are available.
  • 14
    • 0010011523 scopus 로고
    • Quantitative structure-activity relationships in acaracidal 4H-1,3,4-Oxadiazin-5(6H)-ones
    • Dekeyser M.A., Borth D.M., Moore R.C., Mishra A. Quantitative structure-activity relationships in acaracidal 4H-1,3,4-Oxadiazin-5(6H)-ones. J. Agric. Food Chem. 39:1991;374-379.
    • (1991) J. Agric. Food Chem. , vol.39 , pp. 374-379
    • Dekeyser, M.A.1    Borth, D.M.2    Moore, R.C.3    Mishra, A.4
  • 15
    • 0028466540 scopus 로고
    • Comparison of automatic 3-dimensional model builders using 639 X-ray structures
    • Sadowski J., Gasteiger J., Klebe G. Comparison of automatic 3-dimensional model builders using 639 X-ray structures. J. Chem. Inf. Comput. Sci. 34:1994;1000-1008.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1000-1008
    • Sadowski, J.1    Gasteiger, J.2    Klebe, G.3
  • 16
    • 0028851251 scopus 로고
    • Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks
    • Wagener M., Sadowski J., Gasteiger J. Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks. J. Am. Chem. Soc. 117:1995;7769-7775.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 7769-7775
    • Wagener, M.1    Sadowski, J.2    Gasteiger, J.3
  • 17
    • 0000224701 scopus 로고    scopus 로고
    • The coding of three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity
    • Schuur J.H., Selzer P., Gasteiger J. The coding of three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity. J. Chem. Inf. Comput. Sci. 36:1996;334-344.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 334-344
    • Schuur, J.H.1    Selzer, P.2    Gasteiger, J.3
  • 18
    • 0347553319 scopus 로고    scopus 로고
    • Obtaining the 3D structure from infrared spectra of organic compounds using neural networks
    • J. Gasteiger. Frankfurt am Main, Germany: Gesellschaft Deutscher Chemiker
    • Steinhauer L., Steinhauer V., Gasteiger J. Obtaining the 3D structure from infrared spectra of organic compounds using neural networks. Gasteiger J. Software Development in Chemistry 10. 1996;Gesellschaft Deutscher Chemiker, Frankfurt am Main, Germany.
    • (1996) Software Development in Chemistry 10
    • Steinhauer, L.1    Steinhauer, V.2    Gasteiger, J.3
  • 19
    • 0021363878 scopus 로고
    • Molecular structures: Perception, autocorrelation descriptor and SAR studies
    • Broto P., Moreau G., Vandycke C. Molecular structures Perception, autocorrelation descriptor and SAR studies . Eur. J. Med. Chem.-Chim. Ther. 19:1984;66-70.
    • (1984) Eur. J. Med. Chem.-Chim. Ther. , vol.19 , pp. 66-70
    • Broto, P.1    Moreau, G.2    Vandycke, C.3
  • 20
    • 0141435641 scopus 로고
    • Structure elucidation and artificial intelligence
    • Bremser, W. Structure elucidation and artificial intelligence. Angew. Chem. 1988, 100, 252-265; Angew. Chem. Int. Ed. Engl. 1988, 27, 247-260.
    • (1988) Angew. Chem. , vol.100 , pp. 252-265
    • Bremser, W.1
  • 21
    • 0023965108 scopus 로고
    • Bremser, W. Structure elucidation and artificial intelligence. Angew. Chem. 1988, 100, 252-265; Angew. Chem. Int. Ed. Engl. 1988, 27, 247-260.
    • (1988) Angew. Chem. Int. Ed. Engl. , vol.27 , pp. 247-260
  • 22
    • 0001057103 scopus 로고
    • The autocorrelation of a topological structure: A new molecular descriptor
    • Moreau G., Broto P. The autocorrelation of a topological structure A new molecular descriptor . Nouveau J. Chim. 4:1980;359-360.
    • (1980) Nouveau J. Chim. , vol.4 , pp. 359-360
    • Moreau, G.1    Broto, P.2
  • 23
    • 0343068381 scopus 로고
    • Pharmacoric pattern matching in files of 3-D chemical structures: Selection of interatomic distance screens
    • Jakes S.E., Willett P. Pharmacoric pattern matching in files of 3-D chemical structures Selection of interatomic distance screens . J. Mol. Graphics. 4:1986;12-20.
    • (1986) J. Mol. Graphics , vol.4 , pp. 12-20
    • Jakes, S.E.1    Willett, P.2
  • 24
    • 0001231386 scopus 로고
    • Molecular transforms: A potential tool for structure-activity studies
    • Soltzberg L.J., Wilkins C.L. Molecular transforms A potential tool for structure-activity studies . J. Am. Chem. Soc. 99:1977;439-443.
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 439-443
    • Soltzberg, L.J.1    Wilkins, C.L.2
  • 25
    • 0027017305 scopus 로고
    • A fast and efficient method for 2D and 3D molecular shape description
    • Bemis G.W., Kuntz I.D. A fast and efficient method for 2D and 3D molecular shape description. J. Comput.-Aided Mol. Design. 6:1992;607-628.
    • (1992) J. Comput.-Aided Mol. Design , vol.6 , pp. 607-628
    • Bemis, G.W.1    Kuntz, I.D.2
  • 26
    • 0028195692 scopus 로고
    • Similarity searching in files of three-dimensional chemical structures - Comparison of fragment-based measures of shape similarity
    • Bath P.A., Poirrette A.R., Willett P., Allen F.H. Similarity searching in files of three-dimensional chemical structures - comparison of fragment-based measures of shape similarity. J. Chem. Int. Comput. Sci. 34:1994;141-147.
    • (1994) J. Chem. Int. Comput. Sci. , vol.34 , pp. 141-147
    • Bath, P.A.1    Poirrette, A.R.2    Willett, P.3    Allen, F.H.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.