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Volumn 42, Issue 5, 2002, Pages 1263-1269

Classification of biologically active compounds by median partitioning

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICALLY ACTIVE COMPOUNDS;

EID: 0036708538     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci020372m     Document Type: Article
Times cited : (23)

References (27)
  • 3
    • 0032699296 scopus 로고    scopus 로고
    • Dissimilarity-based algorithms for selecting structurally diverse sets of compounds
    • Willett, P. Dissimilarity-based algorithms for selecting structurally diverse sets of compounds. J. Comput. Biol. 1999, 6, 447-457.
    • (1999) J. Comput. Biol. , vol.6 , pp. 447-457
    • Willett, P.1
  • 4
    • 0031370668 scopus 로고    scopus 로고
    • Comparison of algorithms for dissimilarity-based compound selection
    • Snarey, M.; Terrett, N.K.; Willett, P.; Wilton, D.J. Comparison of algorithms for dissimilarity-based compound selection. J. Mol. Graph. Model. 1997, 15, 372-285.
    • (1997) J. Mol. Graph. Model. , vol.15 , pp. 372-285
    • Snarey, M.1    Terrett, N.K.2    Willett, P.3    Wilton, D.J.4
  • 6
    • 0017480535 scopus 로고
    • Recursive partitioning decision rules for nonparametric classification
    • Friedman, J.A. Recursive partitioning decision rules for nonparametric classification. IEEE Trans. Comput. 1977, 26, 404-408.
    • (1977) IEEE Trans. Comput. , vol.26 , pp. 404-408
    • Friedman, J.A.1
  • 9
    • 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
  • 10
    • 0034181655 scopus 로고    scopus 로고
    • Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm
    • Xue, L.; Bajorath, J. Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm, J. Chem. Inf. Comput. Sci. 2000, 40, 801-809.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 801-809
    • Xue, L.1    Bajorath, J.2
  • 11
    • 0036589071 scopus 로고    scopus 로고
    • Accurate partitioning of compounds belonging to diverse activity classes
    • Xue, L.; Bajorath, J. Accurate partitioning of compounds belonging to diverse activity classes. J. Chem. Inf. Comput. Sci. 2002, 42, 757-764.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 757-764
    • Xue, L.1    Bajorath, J.2
  • 13
    • 0011503924 scopus 로고    scopus 로고
    • ACD (Available Chemicals Directory); MDL Information Systems, Inc.; 14600 Catalina Street, San Leandro, CA 94577
    • ACD (Available Chemicals Directory); MDL Information Systems, Inc.; 14600 Catalina Street, San Leandro, CA 94577.
  • 14
    • 0011399025 scopus 로고    scopus 로고
    • MACCS keys; MDL Information Systems, Inc.: 14600 Catalina Street, San Leandro, CA 94577
    • MACCS keys; MDL Information Systems, Inc.: 14600 Catalina Street, San Leandro, CA 94577.
  • 15
    • 0034351504 scopus 로고    scopus 로고
    • A widely applicable set of descriptors
    • Labute, P. A widely applicable set of descriptors. J. Mol. Graph. Model. 2000, 18, 464-477.
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 464-477
    • Labute, P.1
  • 16
    • 0011500601 scopus 로고    scopus 로고
    • MOE (Molecular Operating Environment), version 2001.01; Chemical Computing Group Inc.: 1255 University Street, Montreal, Quebec, Canada, H3B 3X3
    • MOE (Molecular Operating Environment), version 2001.01; Chemical Computing Group Inc.: 1255 University Street, Montreal, Quebec, Canada, H3B 3X3.
  • 17
    • 0000228805 scopus 로고    scopus 로고
    • Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations
    • Godden, J.W.; Stahura, F.L.; Bajorath, J. Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations. J. Chem. Inf. Comput. Sci. 2000, 40, 796-800.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 796-800
    • Godden, J.W.1    Stahura, F.L.2    Bajorath, J.3
  • 18
    • 0036432427 scopus 로고    scopus 로고
    • Chemical descriptors with distinct levels of information content and varying sensitivity to differences between selected compound databases identified by SE-DSE analysis
    • Godden, J.W.; Bajorath, J. Chemical descriptors with distinct levels of information content and varying sensitivity to differences between selected compound databases identified by SE-DSE analysis. J. Chem. Inf. Comput. Sci. 2002, 42, 87-93.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 87-93
    • Godden, J.W.1    Bajorath, J.2
  • 19
    • 0027640931 scopus 로고
    • Genetic algorithms - Principles of natural selection applied to computation
    • Forrest, S. Genetic algorithms - Principles of natural selection applied to computation. Science 1993, 261, 872-878.
    • (1993) Science , vol.261 , pp. 872-878
    • Forrest, S.1
  • 20
    • 0033386157 scopus 로고    scopus 로고
    • Binning schemes for partition-based compound selection
    • Bayley, M.J.; Willett, P. Binning schemes for partition-based compound selection. J. Mol. Graph. Model. 1999, 17, 10-18.
    • (1999) J. Mol. Graph. Model. , vol.17 , pp. 10-18
    • Bayley, M.J.1    Willett, P.2
  • 21
    • 0342645323 scopus 로고    scopus 로고
    • Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
    • Brown, R.D.; Martin, Y.C. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection. J. Chem. Inf. Comput. Sci. 1996, 36, 572-584.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 572-584
    • Brown, R.D.1    Martin, Y.C.2
  • 22
    • 0035292795 scopus 로고    scopus 로고
    • Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening
    • Bajorath, J. Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening; J. Chem. Inf. Comput. Sci. 2001, 41, 233-245.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 233-245
    • Bajorath, J.1
  • 23
    • 0000805679 scopus 로고
    • The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling
    • Hall, L.H.; Kier, L.B. The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling. Rev. Comput. Chem. 1991, 2, 367-422.
    • (1991) Rev. Comput. Chem. , vol.2 , pp. 367-422
    • Hall, L.H.1    Kier, L.B.2
  • 24
    • 0000697995 scopus 로고
    • Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds
    • Petitjean, M. Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds. J. Chem. Inf. Comput. Sci. 1992, 32, 331-337.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 331-337
    • Petitjean, M.1
  • 25
    • 49149147973 scopus 로고
    • Iterative partial equalization of orbital electronegativity - A rapid access to atomic charges
    • Gasteiger, J.; Marsili, M. Iterative partial equalization of orbital electronegativity - A rapid access to atomic charges. Tetrahedron 1980, 36, 3219-3228.
    • (1980) Tetrahedron , vol.36 , pp. 3219-3228
    • Gasteiger, J.1    Marsili, M.2
  • 27
    • 0001509942 scopus 로고    scopus 로고
    • Prediction of physicochemical parameters by atomic contributions
    • Wildman, S.A.; Crippen, G.M. Prediction of physicochemical parameters by atomic contributions. J. Chem. Inf. Comput. Sci. 1999, 39, 868-873.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 868-873
    • Wildman, S.A.1    Crippen, G.M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.