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Volumn 4, Issue 1, 1998, Pages 1-22

Advances in diversity profiling and combinatorial series design

Author keywords

Analog design; Combinatorial chemistry; Experimental design; High throughput screening; QSAR; Series design; Similarity

Indexed keywords

PEPTIDE LIBRARY;

EID: 0032234687     PISSN: 13811991     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1009636310640     Document Type: Article
Times cited : (75)

References (77)
  • 3
    • 0031502511 scopus 로고    scopus 로고
    • Does combinatorial chemistry obviate computer-aided drug design?
    • Lipkowitz, K. B. and Boyd, D. B. (Eds.) VCH, Weinheim
    • Martin, E. J., Spellmeyer, D. C., Critchlow, R. E. Jr. and Blaney, J. M., Does combinatorial chemistry obviate computer-aided drug design?, In Lipkowitz, K. B. and Boyd, D. B. (Eds.) Reviews in Computational Chemistry, VCH, Weinheim, 1997, pp. 75-100.
    • (1997) Reviews in Computational Chemistry , pp. 75-100
    • Martin, E.J.1    Spellmeyer, D.C.2    Critchlow Jr., R.E.3    Blaney, J.M.4
  • 4
    • 2342663611 scopus 로고    scopus 로고
    • Computational approaches for combinatorial library design and molecular diversity analysis
    • in press
    • Blaney, J. M. and Martin, E. J., Computational approaches for combinatorial library design and molecular diversity analysis, Curr. Biol., in press.
    • Curr. Biol.
    • Blaney, J.M.1    Martin, E.J.2
  • 7
    • 0028496956 scopus 로고
    • Similarity searching and clustering of chemical-structure databases using molecular property data
    • Downs, G. M. and Willett, P., Similarity searching and clustering of chemical-structure databases using molecular property data, J. Chem. Inf. Comput. Sci., 34 (1994) 1094-1102.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1094-1102
    • Downs, G.M.1    Willett, P.2
  • 8
    • 0028953765 scopus 로고
    • Measuring diversity: Experimental design of combinatorial libraries for drug discovery
    • Martin, E. J., Blaney, J. M., Siani, M. A., Spellmeyer, D. C., Wong, A. K. and Moos, W. H., Measuring diversity: experimental design of combinatorial libraries for drug discovery, J. Med. Chem., 38 (1995) 1431-1436.
    • (1995) J. Med. Chem. , vol.38 , pp. 1431-1436
    • Martin, E.J.1    Blaney, J.M.2    Siani, M.A.3    Spellmeyer, D.C.4    Wong, A.K.5    Moos, W.H.6
  • 10
    • 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. and 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., 36 (1996) 572-584.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 572-584
    • Brown, R.D.1    Martin, Y.C.2
  • 11
    • 5244364312 scopus 로고    scopus 로고
    • The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding
    • Brown, R. D. and Martin, Y. C., The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding, J. Chem. Inf. Comput. Sci., 37 (1997) 1-9.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 1-9
    • Brown, R.D.1    Martin, Y.C.2
  • 12
    • 0002370147 scopus 로고
    • Manhold, R., Krogsgaard-Larsen, P. and Timmermann, H. (Eds.) VCH, Weinheim
    • Kubinyi, J., In Manhold, R., Krogsgaard-Larsen, P. and Timmermann, H. (Eds.) Methods and Principles in Medicinal Chemistry, Vol. 1, VCH, Weinheim, 1993, pp. 21-36.
    • (1993) Methods and Principles in Medicinal Chemistry , vol.1 , pp. 21-36
    • Kubinyi, J.1
  • 15
    • 84956834371 scopus 로고    scopus 로고
    • Haney Associates, Mercer Island, WA
    • Molconn-X, Haney Associates, Mercer Island, WA.
    • Molconn-X
  • 16
    • 0002748938 scopus 로고    scopus 로고
    • Techniques for generating descriptive fingerprints in combinatorial libraries
    • Downs, G. M. and Barnard, J. M., Techniques for generating descriptive fingerprints in combinatorial libraries, J. Chem. Inf. Comput. Sci., 37 (1997) 59-61.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 59-61
    • Downs, G.M.1    Barnard, J.M.2
  • 17
    • 33845379303 scopus 로고
    • Atom pairs as molecular features in structure-activity studies: Definition and application
    • Carhart, R. E., Smith, D. H. and Venkataraghavan, R., Atom pairs as molecular features in structure-activity studies: definition and application, J. Chem. Inf. Comput. Sci., 25 (1985) 64-73.
    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 64-73
    • Carhart, R.E.1    Smith, D.H.2    Venkataraghavan, R.3
  • 20
    • 0001057103 scopus 로고
    • The autocorrelation of a topological structure: A new molecular descriptor
    • Moreau, G. and Broto, P., The autocorrelation of a topological structure: a new molecular descriptor, Nouv. J. Chim., 4 (1980) 359-360.
    • (1980) Nouv. J. Chim. , vol.4 , pp. 359-360
    • Moreau, G.1    Broto, P.2
  • 21
    • 0030278229 scopus 로고    scopus 로고
    • Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: Dopamine and benzodiazepine agonists
    • Bauknecht, H., Zell, A., Bayer, H., Levi, P., Wagener, M., Sadowski, J. and Gasteiger, J., Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: dopamine and benzodiazepine agonists, J. Chem. Inf. Comput. Sci., 36 (1996) 1205-1213.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 1205-1213
    • Bauknecht, H.1    Zell, A.2    Bayer, H.3    Levi, P.4    Wagener, M.5    Sadowski, J.6    Gasteiger, J.7
  • 22
    • 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. and 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
  • 24
    • 0003230848 scopus 로고    scopus 로고
    • Novel software tools for addressing chemical diversity
    • June
    • Pearlman, R. S., Novel software tools for addressing chemical diversity, Network Science, 1996, June, http://www.awod.com/netsci/issues/.
    • (1996) Network Science
    • Pearlman, R.S.1
  • 25
    • 0024715264 scopus 로고
    • Molecular identification number for substructure searches
    • Burden, F. R., Molecular identification number for substructure searches, J. Chem. Inf. Comput. Sci., 29 (1989) 225-227.
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , pp. 225-227
    • Burden, F.R.1
  • 28
    • 0028466540 scopus 로고
    • Comparison of automatic three-dimensional model builders using 639 X-ray structures
    • Sadowski, J., Gasteiger, J. and Klebe, G., Comparison of automatic three-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
  • 30
    • 0000465937 scopus 로고    scopus 로고
    • Diversity profiling and design using 3D pharmacophores: Pharmacophore-derived queries (PDQ)
    • Pickett, S., Mason, J. S. and McLay, I. M., Diversity profiling and design using 3D pharmacophores: pharmacophore-derived queries (PDQ), J. Chem. Inf. Comput. Sci., 36 (1996) 1214-1223.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 1214-1223
    • Pickett, S.1    Mason, J.S.2    McLay, I.M.3
  • 31
    • 0005757079 scopus 로고
    • Combinatorial chemistry library design using pharmacophore diversity
    • Davies, E. K. and Briant, C., Combinatorial chemistry library design using pharmacophore diversity, Network Science, 1995, http://www.awod.com/netsci/issues/.
    • (1995) Network Science
    • Davies, E.K.1    Briant, C.2
  • 33
    • 0029742341 scopus 로고    scopus 로고
    • Bioisosterism as a molecular diversity descriptor: Steric fields of single topomeric conformers
    • Cramer, R. D., Clark, R. D., Patterson, D. E. and Ferguson, A. M., Bioisosterism as a molecular diversity descriptor: steric fields of single topomeric conformers, J. Med. Chem., 39 (1996) 3060-3069.
    • (1996) J. Med. Chem. , vol.39 , pp. 3060-3069
    • Cramer, R.D.1    Clark, R.D.2    Patterson, D.E.3    Ferguson, A.M.4
  • 35
    • 0029783934 scopus 로고    scopus 로고
    • Neighborhood behavior: A useful concept for validation of molecular diversity descriptors
    • Patterson, D. E., Cramer, R. D., Ferguson, A. M., Clark, R. D. and Weinberger, L. E., Neighborhood behavior: a useful concept for validation of molecular diversity descriptors, J. Med. Chem., 39 (1996) 3049-3059.
    • (1996) J. Med. Chem. , vol.39 , pp. 3049-3059
    • Patterson, D.E.1    Cramer, R.D.2    Ferguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5
  • 38
    • 0000477412 scopus 로고
    • Hyperdimensional data analysis using parallel coordinates
    • Wegman, E., Hyperdimensional data analysis using parallel coordinates, J. Ann. Statist., 41 (1970) 457-471.
    • (1970) J. Ann. Statist. , vol.41 , pp. 457-471
    • Wegman, E.1
  • 41
    • 0029848429 scopus 로고    scopus 로고
    • Principal components describing biological activities and molecular diversity of heterocyclic aromatic ring fragments
    • Gibson, S., McGuire, R. and Rees, D. C., Principal components describing biological activities and molecular diversity of heterocyclic aromatic ring fragments, J. Med. Chem., 39 (1996) 4065-4072.
    • (1996) J. Med. Chem. , vol.39 , pp. 4065-4072
    • Gibson, S.1    McGuire, R.2    Rees, D.C.3
  • 42
    • 0030191461 scopus 로고    scopus 로고
    • Molecular diversity in chemical databases: Comparison of medicinal chemistry knowledge bases and databases of commercially available compounds
    • Cummins, D. J., Andrews, C. W., Bentley, J. A. and Cory, M., Molecular diversity in chemical databases: comparison of medicinal chemistry knowledge bases and databases of commercially available compounds, J. Chem. Inf. Comput. Sci., 36 (1996) 750-763.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 750-763
    • Cummins, D.J.1    Andrews, C.W.2    Bentley, J.A.3    Cory, M.4
  • 43
    • 0030252451 scopus 로고    scopus 로고
    • Optimization and visualization of molecular diversity of combinatorial libraries
    • Hassan, M., Bielawski, J. P., Hempel, J. C. and Waldman, M., Optimization and visualization of molecular diversity of combinatorial libraries, Mol. Div., 2 (1996) 64-74.
    • (1996) Mol. Div. , vol.2 , pp. 64-74
    • Hassan, M.1    Bielawski, J.P.2    Hempel, J.C.3    Waldman, M.4
  • 44
    • 0000191614 scopus 로고    scopus 로고
    • Stochastic algorithms for maximizing molecular diversity
    • Agrafiotis, D. K., Stochastic algorithms for maximizing molecular diversity, J. Chem. Inf. Comput. Sci., 37 (1997) 841.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 841
    • Agrafiotis, D.K.1
  • 46
    • 0001568787 scopus 로고    scopus 로고
    • LiBrain: Software for automated design of exploratory and targeted combinatorial libraries
    • Chaiken, I. M. and Janda, K. D. (Eds.) American Chemical Society, Washington DC
    • Polinsky, A., Feinstein, R. D., Shi, S. and Kuki, A., LiBrain: software for automated design of exploratory and targeted combinatorial libraries, In Chaiken, I. M. and Janda, K. D. (Eds.) Molecular Diversity and Combinatorial Chemistry, American Chemical Society, Washington DC, 1996, pp. 219-232.
    • (1996) Molecular Diversity and Combinatorial Chemistry , pp. 219-232
    • Polinsky, A.1    Feinstein, R.D.2    Shi, S.3    Kuki, A.4
  • 47
    • 0030341922 scopus 로고    scopus 로고
    • The measurement of molecular diversity: A 3-dimensional approach
    • Chapman, D., The measurement of molecular diversity: a 3-dimensional approach, J. Comput.-Aided Mol. Design, 10 (1996) 501-512.
    • (1996) J. Comput.-Aided Mol. Design , vol.10 , pp. 501-512
    • Chapman, D.1
  • 48
    • 0029233859 scopus 로고
    • Simulation analysis of experimental design strategies for screening random compounds as potential new drugs and agrochemicals
    • Taylor, R., Simulation analysis of experimental design strategies for screening random compounds as potential new drugs and agrochemicals, J. Chem. Inf. Comput. Sci., 35 (1995) 59-67.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 59-67
    • Taylor, R.1
  • 49
    • 2342556370 scopus 로고
    • ANALOGS: A computer program for the design of multivariate sets of synthetic analogs
    • Marsili, M. and Saller, H., ANALOGS: a computer program for the design of multivariate sets of synthetic analogs, J. Chem. Inf. Comput. Sci., 33 (1993) 266-269.
    • (1993) J. Chem. Inf. Comput. Sci. , vol.33 , pp. 266-269
    • Marsili, M.1    Saller, H.2
  • 53
    • 0000709242 scopus 로고    scopus 로고
    • On the use of information theory for assessing molecular diversity
    • Agrafiotis, D. K., On the use of information theory for assessing molecular diversity, J. Chem. Inf. Comput. Sci., 37 (1997) 576-580.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 576-580
    • Agrafiotis, D.K.1
  • 54
    • 0001916126 scopus 로고    scopus 로고
    • An efficient implementation of distance-based diversity measures based on k-d trees
    • in press
    • Agrafiotis, D. K. and Lobanov, V. S., An efficient implementation of distance-based diversity measures based on k-d trees, J. Chem. Inf. Comput. Sci., in press.
    • J. Chem. Inf. Comput. Sci.
    • Agrafiotis, D.K.1    Lobanov, V.S.2
  • 56
    • 0029382598 scopus 로고
    • Characterizing the geometrical diversity of functional groups in chemical databases
    • Boyd, S. M., Beverly, M., Norskov, L. and Hubbard, R. E., Characterizing the geometrical diversity of functional groups in chemical databases, J. Comput.-Aided Mol. Design, 9 (1995) 417-424.
    • (1995) J. Comput.-Aided Mol. Design , vol.9 , pp. 417-424
    • Boyd, S.M.1    Beverly, M.2    Norskov, L.3    Hubbard, R.E.4
  • 57
    • 2342556363 scopus 로고    scopus 로고
    • Bartlett, P. A., Abstracts of Papers of the American Chemical Society, 1996, 211
    • Bartlett, P. A., Abstracts of Papers of the American Chemical Society, 1996, 211.
  • 58
    • 85138962150 scopus 로고    scopus 로고
    • Molecular diversity assessment: Logarithmic relations of information and species diversity and logarithmic relations of entropy and indistinguishability after rejection of Gibbs paradox of entropy mixing
    • Lin, S. K., Molecular diversity assessment: logarithmic relations of information and species diversity and logarithmic relations of entropy and indistinguishability after rejection of Gibbs paradox of entropy mixing, Molecules, 1 (1996) 57-67.
    • (1996) Molecules , vol.1 , pp. 57-67
    • Lin, S.K.1
  • 59
    • 0002647926 scopus 로고    scopus 로고
    • Rapid quantification of molecular diversity for selective database acquisition
    • Turner, D. B., Tyrrell, S. M. and Willett, P., Rapid quantification of molecular diversity for selective database acquisition, J. Chem. Inf. Comput. Sci., 37 (1997) 18-22.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 18-22
    • Turner, D.B.1    Tyrrell, S.M.2    Willett, P.3
  • 60
    • 84949331034 scopus 로고
    • The use of faces to represent points in k-dimensional space graphically
    • Chernoff, H., The use of faces to represent points in k-dimensional space graphically, J. Am. Statist. Assoc., 68 (1973) 361-368.
    • (1973) J. Am. Statist. Assoc. , vol.68 , pp. 361-368
    • Chernoff, H.1
  • 61
    • 0000974551 scopus 로고
    • Plots of high dimensional data
    • Andrews, D. F., Plots of high dimensional data, Biometrics, 28 (1972) 125-136.
    • (1972) Biometrics , vol.28 , pp. 125-136
    • Andrews, D.F.1
  • 62
    • 0001048389 scopus 로고
    • Graphical methods in statistics
    • Fienberg, S. E., Graphical methods in statistics, Am. Statist., 33 (1979) 165-178.
    • (1979) Am. Statist. , vol.33 , pp. 165-178
    • Fienberg, S.E.1
  • 63
    • 0022140354 scopus 로고
    • The plane with parallel coordinates
    • Inselberg, A., The plane with parallel coordinates, The Visual Computer, 1 (1985) 69-91.
    • (1985) The Visual Computer , vol.1 , pp. 69-91
    • Inselberg, A.1
  • 65
    • 84950351930 scopus 로고
    • Multi-dimensional scaling: I. Theory and method
    • Torgerson, W. S., Multi-dimensional scaling: I. Theory and method, Psychometrika, 17 (1952) 401-419.
    • (1952) Psychometrika , vol.17 , pp. 401-419
    • Torgerson, W.S.1
  • 66
    • 24944533365 scopus 로고
    • Non-metric multi-dimensional scaling: A numerical method
    • Kruskal, J. B., Non-metric multi-dimensional scaling: a numerical method, Phychometrika, 29 (1964) 115-129.
    • (1964) Phychometrika , vol.29 , pp. 115-129
    • Kruskal, J.B.1
  • 67
    • 84887006810 scopus 로고
    • A non-linear mapping for data structure analysis
    • Sammon, J. W., A non-linear mapping for data structure analysis, IEEE Trans. Comp., C-18 (1969) 401-409.
    • (1969) IEEE Trans. Comp. , vol.C-18 , pp. 401-409
    • Sammon, J.W.1
  • 68
    • 0031043056 scopus 로고    scopus 로고
    • A new method for analyzing protein sequence relationships based on Sammon maps
    • Agrafiotis, D. K., A new method for analyzing protein sequence relationships based on Sammon maps, Protein Sci., 6 (1997) 287-293.
    • (1997) Protein Sci. , vol.6 , pp. 287-293
    • Agrafiotis, D.K.1
  • 69
    • 2342661122 scopus 로고    scopus 로고
    • Agrafiotis, D. K. and Lobanov, V. S., unpublished results
    • Agrafiotis, D. K. and Lobanov, V. S., unpublished results.
  • 70
    • 0001680792 scopus 로고    scopus 로고
    • Diversity of chemical libraries
    • Schleyer, P. v. R. (Ed.), Wiley, New York, NY
    • Agrafiotis, D. K., Diversity of chemical libraries, In Schleyer, P. v. R. (Ed.), Encyclopedia of Computational Chemistry, Wiley, New York, NY, 1998.
    • (1998) Encyclopedia of Computational Chemistry
    • Agrafiotis, D.K.1
  • 71
    • 0000684663 scopus 로고    scopus 로고
    • OptiSim: An extended dissimilarity selection method for finding diverse representative subsets
    • Clark, R. D., OptiSim: an extended dissimilarity selection method for finding diverse representative subsets, J. Chem. Inf. Comput. Sci., 37 (1997) 1181-1188.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 1181-1188
    • Clark, R.D.1
  • 72
    • 0001526833 scopus 로고    scopus 로고
    • Definitions of dissimilarity for dissimilarity-based compound selection
    • Holliday, J. D. and Willett, P. J., Definitions of dissimilarity for dissimilarity-based compound selection, J. Biomol. Screening, 1 (1996) 145-151.
    • (1996) J. Biomol. Screening , vol.1 , pp. 145-151
    • Holliday, J.D.1    Willett, P.J.2
  • 73
    • 2342609756 scopus 로고    scopus 로고
    • Tripos, Inc., St. Louis, MO
    • Tripos, Inc., St. Louis, MO.


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