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Volumn 1, Issue 5, 2002, Pages 337-346

Combinatorial informatics in the post-genomics era

Author keywords

[No Author keywords available]

Indexed keywords

AMINOTHIAZOLE; KETONE DERIVATIVE; THIAZOLE DERIVATIVE; THIOUREA; UNCLASSIFIED DRUG;

EID: 0036560521     PISSN: 14741776     EISSN: None     Source Type: Journal    
DOI: 10.1038/nrd791     Document Type: Review
Times cited : (120)

References (117)
  • 1
    • 2042437650 scopus 로고    scopus 로고
    • Initial Sequencing and Analysis of the Human Genome
    • International Human Genome Sequencing Consortium
    • International Human Genome Sequencing Consortium. Initial Sequencing and Analysis of the Human Genome. Nature 409, 860-921 (2001).
    • (2001) Nature , vol.409 , pp. 860-921
  • 2
    • 0013058862 scopus 로고
    • System and method for automatically generating chemical compounds with desired properties
    • US Patent 5,463,564
    • Agrafiotis, D. K., Bone, R. F., Salemme, F. R. & Soll, R. M. System and method for automatically generating chemical compounds with desired properties. US Patent 5,463,564 (1995).
    • (1995)
    • Agrafiotis, D.K.1    Bone, R.F.2    Salemme, F.R.3    Soll, R.M.4
  • 3
    • 4243280100 scopus 로고    scopus 로고
    • System and method for automatically generating chemical compounds with desired properties
    • US Patent 5,574,656
    • Agrafiotis, D. K., Bone, R. F., Salemme, F. R. & Soll, R. M. System and method for automatically generating chemical compounds with desired properties. US Patent 5,574,656 (1996).
    • (1996)
    • Agrafiotis, D.K.1    Bone, R.F.2    Salemme, F.R.3    Soll, R.M.4
  • 4
    • 48249088951 scopus 로고    scopus 로고
    • System, method and computer program for at least partially automatically generating chemical compounds having desired properties
    • US Patent 5,684,711
    • Agrafiotis, D. K., Bone, R. F., Salemme, F. R. & Soll, R. M. System, method and computer program for at least partially automatically generating chemical compounds having desired properties. US Patent 5,684,711 (1997).
    • (1997)
    • Agrafiotis, D.K.1    Bone, R.F.2    Salemme, F.R.3    Soll, R.M.4
  • 5
    • 23544442783 scopus 로고    scopus 로고
    • System, method and computer program for at least partially automatically generating chemical compounds with desired properties from a list of potential chemical compounds to synthesize
    • US Patent 5,901,069
    • Agrafiotis, D. K., Bone, R. F., Salemme, F. R. & Soll, R. M. System, method and computer program for at least partially automatically generating chemical compounds with desired properties from a list of potential chemical compounds to synthesize. US Patent 5,901,069 (1999).
    • (1999)
    • Agrafiotis, D.K.1    Bone, R.F.2    Salemme, F.R.3    Soll, R.M.4
  • 6
    • 18244380348 scopus 로고    scopus 로고
    • High density miniaturized thermal shift assay as a general strategy for drug discovery
    • Pantoliano, M. P. et al. High density miniaturized thermal shift assay as a general strategy for drug discovery. J. Biomol. Screen. 6, 492-440 (2001).
    • (2001) J. Biomol. Screen. , vol.6 , pp. 440-492
    • Pantoliano, M.P.1
  • 8
    • 0003396304 scopus 로고    scopus 로고
    • (eds Schleyer, P. V. R. et al.) (John Wiley and Sons, Chichester)
    • Agrafiotis, D. K. in The Encyclopedia of Computational Chemistry (eds Schleyer, P. V. R. et al.) 742-761 (John Wiley and Sons, Chichester, 1998).
    • (1998) The Encyclopedia of Computational Chemistry , pp. 742-761
    • Agrafiotis, D.K.1
  • 9
    • 0032087816 scopus 로고    scopus 로고
    • Computational methods in molecular diversity and combinatorial chemistry
    • Bures, M. G. & Martin, Y. C. Computational methods in molecular diversity and combinatorial chemistry. Curr. Opin. Chem. Biol. 2, 376-380 (1998).
    • (1998) Curr. Opin. Chem. Biol. , vol.2 , pp. 376-380
    • Bures, M.G.1    Martin, Y.C.2
  • 10
    • 0032234687 scopus 로고    scopus 로고
    • Advances in diversity profiling and combinatorial series design
    • Agrafiotis, D. K., Myslik, J. C. & Salemme, F. R. Advances in diversity profiling and combinatorial series design. Mol. Divers. 4, 1-22 (1999).
    • (1999) Mol. Divers. , vol.4 , pp. 1-22
    • Agrafiotis, D.K.1    Myslik, J.C.2    Salemme, F.R.3
  • 11
    • 0344603645 scopus 로고    scopus 로고
    • Approaches to the design of combinatorial libraries
    • Drewry, D. H. & Young, S. S. Approaches to the design of combinatorial libraries. Chemometr. Intell. Lab. Syst. 48, 1-20 (1999).
    • (1999) Chemometr. Intell. Lab. Syst. , vol.48 , pp. 1-20
    • Drewry, D.H.1    Young, S.S.2
  • 12
    • 0034256065 scopus 로고    scopus 로고
    • The in silico world of virtual libraries
    • Leach, A. R. & Hann, M. M. The in silico world of virtual libraries. Drug Discov. Today 5, 326-336 (2000).
    • (2000) Drug Discov. Today , vol.5 , pp. 326-336
    • Leach, A.R.1    Hann, M.M.2
  • 13
    • 0002346062 scopus 로고    scopus 로고
    • Managing the combinatorial explosion
    • Leland, B. A. et al. Managing the combinatorial explosion. J. Chem. Inf. Comput. Sci. 37, 62-70 (1997).
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 62-70
    • Leland, B.A.1
  • 14
    • 0033217178 scopus 로고    scopus 로고
    • Implementation of a system for reagent selection and library enumeration, profiling & design
    • Leach, A. R., Bradshaw, J., Green, D. V. S., Hann, M. M. & Delany, J. J. Implementation of a system for reagent selection and library enumeration, profiling & design. J. Chem. Inf. Comput. Sci. 39, 1161-1172 (1999).
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1161-1172
    • Leach, A.R.1    Bradshaw, J.2    Green, D.V.S.3    Hann, M.M.4    Delany, J.J.5
  • 15
    • 0036249271 scopus 로고    scopus 로고
    • Scalable methods for the construction and analysis of virtual combinatorial libraries
    • Lobanov, V. S. & Agrafiotis, D. K. Scalable methods for the construction and analysis of virtual combinatorial libraries. Combin. Chem. High-Throughput Screen. 5, 167-178 (2002).
    • (2002) Combin. Chem. High-Throughput Screen. , vol.5 , pp. 167-178
    • Lobanov, V.S.1    Agrafiotis, D.K.2
  • 19
    • 0000353230 scopus 로고    scopus 로고
    • The characterization of molecular structures using molecular properties. A survey
    • Livingston, D. J. The characterization of molecular structures using molecular properties. A survey. J. Chem. Inf. Comput. Sci. 40, 195-209 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 195-209
    • Livingston, D.J.1
  • 20
  • 22
    • 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. 41, 3325-3329 (1998).
    • (1998) J. Med. Chem. , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 23
    • 0033523672 scopus 로고    scopus 로고
    • Scaffold-hopping by topological pharmacophore search: A contribution to virtual screening
    • Schneider, G., Neidhart, W., Giller, T. & Schmid, G. Scaffold-hopping by topological pharmacophore search: a contribution to virtual screening. Angew. Chem. Int. Edn Engl. 38, 2894-2896 (1999).
    • (1999) Angew. Chem. Int. Edn. Engl. , vol.38 , pp. 2894-2896
    • Schneider, G.1    Neidhart, W.2    Giller, T.3    Schmid, G.4
  • 24
    • 33845379303 scopus 로고
    • Atom pairs as molecular features in structure-activity studies: Definition and application
    • Carhart, R. E., Smith, D. H. & Vankataraghavan, R. Atom pairs as molecular features in structure-activity studies: definition and application. J. Chem. Inf. Comput. Sci. 25, 64-73 (1985).
    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 64-73
    • Carhart, R.E.1    Smith, D.H.2    Vankataraghavan, R.3
  • 25
    • 0003076470 scopus 로고
    • Topological torsions: A new molecular descriptor for SAR applications. Comparison with other descriptors
    • Nilakantan, R., Bauman, N., Dixon, J. S. & Venkataraghavan, R. Topological torsions: a new molecular descriptor for SAR applications. Comparison with other descriptors. J. Chem. Inf. Comput. Sci. 27, 82-85 (1987).
    • (1987) J. Chem. Inf. Comput. Sci. , vol.27 , pp. 82-85
    • Nilakantan, R.1    Bauman, N.2    Dixon, J.S.3    Venkataraghavan, R.4
  • 26
    • 0001577643 scopus 로고    scopus 로고
    • Chemical similarity using physicochemical property descriptors
    • Kearsley S. K. et al. Chemical similarity using physicochemical property descriptors. J. Chem. Inf. Comput. Sci. 36, 118-127 (1996).
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 118-127
    • Kearsley, S.K.1
  • 27
    • 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. Nouv. J. Chim. 4, 359-360 (1980).
    • (1980) Nouv. J. Chim. , vol.4 , pp. 359-360
    • Moreau, G.1    Broto, P.2
  • 28
    • 0030278229 scopus 로고    scopus 로고
    • Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: Dopamine and benzodiazepine agonists
    • Bauknecht, H. et al. Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: dopamine and benzodiazepine agonists. J. Chem. Inf. Comput. Sci. 36, 1205-1213 (1996).
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 1205-1213
    • Bauknecht, H.1
  • 29
    • 0034351504 scopus 로고    scopus 로고
    • A widely applicable set of descriptors
    • Labute, P. A widely applicable set of descriptors. J. Mol. Graph. Model. 18, 464-467 (2000).
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 464-467
    • Labute, P.1
  • 30
    • 0002370147 scopus 로고
    • (eds Manhold, R., Krogsgaard-Larsen, P. & Timmermann, H.) (VCH, Weinheim)
    • Kubinyi, H. in Methods and Principles in Medicinal Chemistry Vol. 1 (eds Manhold, R., Krogsgaard-Larsen, P. & Timmermann, H.) 21-36 (VCH, Weinheim, 1993).
    • (1993) Methods and Principles in Medicinal Chemistry , vol.1 , pp. 21-36
    • Kubinyi, H.1
  • 31
    • 0024715264 scopus 로고
    • Molecular identification number for substructure searches
    • Burden, F. R. Molecular identification number for substructure searches. J. Chem. Inf. Comput. Sci. 29, 225-227 (1989).
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , pp. 225-227
    • Burden, F.R.1
  • 33
    • 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, 7769-7775 (1995).
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 7769-7775
    • Wagener, M.1    Sadowski, J.2    Gasteiger, J.3
  • 34
    • 84984376233 scopus 로고
    • New molecular descriptors for 2D and 3D structures
    • Todeschini, R., Lasagni, M. & Marengo, E. New molecular descriptors for 2D and 3D structures. Theory. J. Chemom. 8, 263-272 (1994).
    • (1994) Theory. J. Chemom. , vol.8 , pp. 263-272
    • Todeschini, R.1    Lasagni, M.2    Marengo, E.3
  • 35
    • 0033587166 scopus 로고    scopus 로고
    • Molecular hashkeys: A novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules
    • Ghuloum, A. M., Sage, C. R. & Jain, A. N. Molecular hashkeys: a novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules. J. Med. Chem. 42, 1739-1748 (1999).
    • (1999) J. Med. Chem. , vol.42 , pp. 1739-1748
    • Ghuloum, A.M.1    Sage, C.R.2    Jain, A.N.3
  • 36
    • 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. 9, 28-35 (1999).
    • (1999) J. Chem. Inf. Comput. Sci. , vol.9 , pp. 28-35
    • Pearlman, R.S.1    Smith, K.M.2
  • 37
    • 0024765584 scopus 로고
    • 3Dsearch; a system for three-dimensional substructure searching
    • Sheridan, R. P. et al. 3Dsearch; a system for three-dimensional substructure searching. J. Chem. Inf. Comput. Sci. 29, 255-260 (1989).
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , pp. 255-260
    • Sheridan, R.P.1
  • 38
    • 0001642977 scopus 로고
    • Conformational freedom in 3-D databases. 1. Techniques
    • Murrall, N. W. & Davies, E. K. Conformational freedom in 3-D databases. 1. Techniques. J. Chem. Inf. Comput. Sci. 30, 312-316 (1990).
    • (1990) J. Chem. Inf. Comput. Sci. , vol.30 , pp. 312-316
    • Murrall, N.W.1    Davies, E.K.2
  • 40
    • 0033606988 scopus 로고    scopus 로고
    • New 4-point pharmacophore method for molecular similarity and diversity applications: Overview of the method and applications, including a novel approach to the design of combinatorial libraries containing priviledged substructures
    • Mason, J. S. et al. New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing priviledged substructures. J. Med. Chem. 42, 3251-3264 (1999).
    • (1999) J. Med. Chem. , vol.42 , pp. 3251-3264
    • Mason, J.S.1
  • 41
    • 0034263171 scopus 로고    scopus 로고
    • Where are the GaPs? A rational approach to monomer acquisition and selection
    • Leach, A. R., Green, D. V. S., Hann, M. M., Judd, D. B. & Good, A. C. Where are the GaPs? A rational approach to monomer acquisition and selection. J. Chem. Inf. Comput. Sci. 40, 1262-1269 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 1262-1269
    • Leach, A.R.1    Green, D.V.S.2    Hann, M.M.3    Judd, D.B.4    Good, A.C.5
  • 42
    • 0034351494 scopus 로고    scopus 로고
    • Oriented substituent pharmacophore property space (OSPPREYS): A substituent-based calculation that describes combinatorial library products better than the corresponding product-based selection
    • Martin, E. J. & Hoeffel, T. J. Oriented substituent pharmacophore property space (OSPPREYS): A substituent-based calculation that describes combinatorial library products better than the corresponding product-based selection. J. Mol. Graph. Model. 18, 383-403 (2000).
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 383-403
    • Martin, E.J.1    Hoeffel, T.J.2
  • 43
    • 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. & Ferguson, A. M. Bioisosterism as a molecular diversity descriptor: steric fields of single topomeric conformers. J. Med. Chem. 39, 3060-3069 (1996).
    • (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
  • 44
    • 0001027028 scopus 로고    scopus 로고
    • Ccmparing 3D pharmacophore triplets and 2D fingerprints for selecting diverse compound subsets
    • Matter, H. & Potter, T. Ccmparing 3D pharmacophore triplets and 2D fingerprints for selecting diverse compound subsets. J. Chem. Inf. Comput. Sci. 39, 1211-1225 (1999).
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1211-1225
    • Matter, H.1    Potter, T.2
  • 45
    • 0031569368 scopus 로고    scopus 로고
    • Serendipity meets precision: The integration of structure based drug design and combinatorial chemistry for efficient drug discovery
    • Salemme, F. R., Spurlino, J. & Bone, R. Serendipity meets precision: the integration of structure based drug design and combinatorial chemistry for efficient drug discovery. Structure 5, 319-324 (1997).
    • (1997) Structure , vol.5 , pp. 319-324
    • Salemme, F.R.1    Spurlino, J.2    Bone, R.3
  • 47
    • 0040196029 scopus 로고    scopus 로고
    • Further development of a genetic algorithm for ligand docking and its application to screening combinatorial libraries
    • Jones, G., Willett P., Glen, R. C., Leach, A. R. & Taylor, R. Further development of a genetic algorithm for ligand docking and its application to screening combinatorial libraries. ACS Symp. Ser. 719, 271-291 (1999).
    • (1999) ACS Symp. Ser. , vol.719 , pp. 271-291
    • Jones, G.1    Willett, P.2    Glen, R.C.3    Leach, A.R.4    Taylor, R.5
  • 48
    • 0034959530 scopus 로고    scopus 로고
    • Large-scale virtual screening for discovering leads in the post-genomics era
    • Waszkowycz, B., Perkins, T. D. J., Sykes, R. A. & Li, J. Large-scale virtual screening for discovering leads in the post-genomics era. IBM Syst. J. 40, 360-376 (2001).
    • (2001) IBM Syst. J. , vol.40 , pp. 360-376
    • Waszkowycz, B.1    Perkins, T.D.J.2    Sykes, R.A.3    Li, J.4
  • 50
    • 0000481568 scopus 로고    scopus 로고
    • Development and validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies
    • Waller, C. L. & Bradley, M. P. Development and validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies. J. Chem. Inf. Comput. Sci. 39, 345-355 (1999).
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 345-355
    • Waller, C.L.1    Bradley, M.P.2
  • 51
    • 0031712539 scopus 로고    scopus 로고
    • Generalized cluster significance analysis with conditional probabilities
    • Rose, V. S. & Wood, J. Generalized cluster significance analysis with conditional probabilities. Quant. Struct. Activ. Rel. 17, 348-356 (1998).
    • (1998) Quant. Struct. Activ. Rel. , vol.17 , pp. 348-356
    • Rose, V.S.1    Wood, J.2
  • 52
    • 0035412802 scopus 로고    scopus 로고
    • Differential Shannon entropy as a sensitive measure of differences in database variability of molecular descriptors
    • Godden, J. W. & Bajorath, J. Differential Shannon entropy as a sensitive measure of differences in database variability of molecular descriptors. J. Chem. Inf. Comput. Sci. 41, 1060-1066 (2001).
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1060-1066
    • Godden, J.W.1    Bajorath, J.2
  • 54
    • 0033630049 scopus 로고    scopus 로고
    • An efficient projection protocol for chemical databases: Singular value decomposition combined with truncated Newton minimization
    • Xie, D., Tropsha, A. & Schlick, T. An efficient projection protocol for chemical databases: singular value decomposition combined with truncated Newton minimization. J. Chem. Inf. Comput. Sci. 40, 167-177 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 167-177
    • Xie, D.1    Tropsha, A.2    Schlick, T.3
  • 55
    • 0035848571 scopus 로고    scopus 로고
    • Latent semantic structure indexing (LASSI) for defining chemical similarity
    • Hull, R. D. et al. Latent semantic structure indexing (LASSI) for defining chemical similarity, J. Med. Chem. 44, 1177-1184 (2001).
    • (2001) J. Med. Chem. , vol.44 , pp. 1177-1184
    • Hull, R.D.1
  • 56
    • 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. & 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, 750-763 (1996).
    • (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
  • 57
    • 24944533365 scopus 로고
    • Non-metric multidimensional scaling: A numerical method
    • Kruskal, J. B. Non-metric multidimensional scaling: a numerical method. Phychometrika 29, 115-129 (1964).
    • (1964) Phychometrika , vol.29 , pp. 115-129
    • Kruskal, J.B.1
  • 58
    • 84887006810 scopus 로고
    • A nonlinear mapping for data structure analysis
    • Sammon, J. W. A nonlinear mapping for data structure analysis. IEEE Trans. Comput. C18, 401-409 (1969).
    • (1969) IEEE Trans. Comput. , vol.C18 , pp. 401-409
    • Sammon, J.W.1
  • 60
    • 0000181046 scopus 로고    scopus 로고
    • Nonlinear mapping of massive data sets by fuzzy clustering and neural networks
    • Rassokhin, D. N., Lobanov, V. S. & Agrafiotis, D. K. Nonlinear mapping of massive data sets by fuzzy clustering and neural networks. J. Comput. Chem. 22, 373-386 (2001).
    • (2001) J. Comput. Chem. , vol.22 , pp. 373-386
    • Rassokhin, D.N.1    Lobanov, V.S.2    Agrafiotis, D.K.3
  • 61
    • 0035871891 scopus 로고    scopus 로고
    • Multidimensional scaling and visualization of large molecular similarity tables
    • Agrafiotis, D. K., Rassokhin, D. N. & Lobanov, V. S. Multidimensional scaling and visualization of large molecular similarity tables. J. Comput. Chem. 22, 488-500 (2001).
    • (2001) J. Comput. Chem. , vol.22 , pp. 488-500
    • Agrafiotis, D.K.1    Rassokhin, D.N.2    Lobanov, V.S.3
  • 62
    • 0035889762 scopus 로고    scopus 로고
    • Multidimensional scaling of combinatorial libraries without explicit enumeration
    • Agrafiotis, D. K. & Lobanov, V. S. Multidimensional scaling of combinatorial libraries without explicit enumeration. J. Comput. Chem. 22, 1712-1722 (2001).
    • (2001) J. Comput. Chem. , vol.22 , pp. 1712-1722
    • Agrafiotis, D.K.1    Lobanov, V.S.2
  • 63
    • 0033630524 scopus 로고    scopus 로고
    • Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets
    • Jamois, E. A., Hassan, M. & Waldman, M. Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets. J. Chem. Inf. Comput. Sci. 40, 63-70 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 63-70
    • Jamois, E.A.1    Hassan, M.2    Waldman, M.3
  • 64
    • 0036432333 scopus 로고    scopus 로고
    • A fractal approach for selecting an appropriate bin size for cell-based diversity estimation
    • Agrafiotis, D. K. & Rassokhin, D. N. A fractal approach for selecting an appropriate bin size for cell-based diversity estimation. J. Chem. Inf. Comput. Sci. 42, 117-122 (2002).
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 117-122
    • Agrafiotis, D.K.1    Rassokhin, D.N.2
  • 66
    • 0028953765 scopus 로고
    • Measuring diversity: Experimental design of combinatorial libraries for drug discovery
    • Martin, E. J. et al. Measuring diversity: Experimental design of combinatorial libraries for drug discovery. J. Med. Chem. 38, 1431-1436 (1995).
    • (1995) J. Med. Chem. , vol.38 , pp. 1431-1436
    • Martin, E.J.1
  • 67
    • 0030252451 scopus 로고    scopus 로고
    • Optimization and visualization of molecular diversity of combinatorial libraries
    • Hassan, M., Bielawski, J. P., Hempel, J. C. & Waldman, M. Optimization and visualization of molecular diversity of combinatorial libraries. Mol. Divers. 2, 64-74 (1996).
    • (1996) Mol. Divers. , vol.2 , pp. 64-74
    • Hassan, M.1    Bielawski, J.P.2    Hempel, J.C.3    Waldman, M.4
  • 68
    • 84894887900 scopus 로고
    • Computer-aided design of experiments
    • Kennard, R. W. & Stone, L. A. Computer-aided design of experiments. Technometrics 11, 137-148 (1969).
    • (1969) Technometrics , vol.11 , pp. 137-148
    • Kennard, R.W.1    Stone, L.A.2
  • 69
    • 0031232030 scopus 로고    scopus 로고
    • Experimental designs for selecting molecules from large chemical databases
    • Higgs, R. E., Bemis, K. G., Watson, I. A. & Wikel, J. H. Experimental designs for selecting molecules from large chemical databases. J. Chem. Inf. Comput. Sci. 37, 861-870 (1997).
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 861-870
    • Higgs, R.E.1    Bemis, K.G.2    Watson, I.A.3    Wikel, J.H.4
  • 70
    • 0031370668 scopus 로고    scopus 로고
    • Comparison of algorithms for dissimilarity-based compound selection
    • Snarey, M., Terreft, N. K., Willett, P. & Wilton, D. J. Comparison of algorithms for dissimilarity-based compound selection. J. Mol. Graph. Model. 15, 372-385 (1997).
    • (1997) J. Mol. Graph. Model. , vol.15 , pp. 372-385
    • Snarey, M.1    Terreft, N.K.2    Willett, P.3    Wilton, D.J.4
  • 71
    • 0033552902 scopus 로고    scopus 로고
    • IcePick: A flexible surface-based system for molecular diversity
    • Mount, J., Ruppert, J., Welch, W. & Jain, A. N. IcePick: a flexible surface-based system for molecular diversity. J. Med. Chem. 42, 60-66 (1999).
    • (1999) J. Med. Chem. , vol.42 , pp. 60-66
    • Mount, J.1    Ruppert, J.2    Welch, W.3    Jain, A.N.4
  • 72
    • 0001916126 scopus 로고    scopus 로고
    • An efficient implementation of distance-based diversity metrics based on k-d trees
    • Agrafiotis, D. K. & Lobanov, V. S. An efficient implementation of distance-based diversity metrics based on k-d trees. J. Chem. Inf. Comput. Sci. 39, 51-58 (1999).
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 51-58
    • Agrafiotis, D.K.1    Lobanov, V.S.2
  • 73
    • 0000454846 scopus 로고    scopus 로고
    • A constant time algorithm for estimating the diversity of large chemical libraries
    • Agrafiotis, D. K. A constant time algorithm for estimating the diversity of large chemical libraries. J. Chem. Inf. Comput. Sci. 41, 159-167 (2001).
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 159-167
    • Agrafiotis, D.K.1
  • 74
    • 0028496956 scopus 로고
    • Similarity searching and clustering of chemical-structure databases using molecular property data
    • Downs, G. M. & Willett, P. Similarity searching and clustering of chemical-structure databases using molecular property data. J. Chem. Inf. Comput. Sci. 34, 1094-1102 (1994).
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1094-1102
    • Downs, G.M.1    Willett, P.2
  • 75
    • 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. 36, 572-584 (1996).
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 572-584
    • Brown, R.D.1    Martin, Y.C.2
  • 76
    • 5244364312 scopus 로고    scopus 로고
    • The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding
    • Brown, R. D. & Martin, Y. C. The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding. J. Chem. Inf. Comput. Sci. 37, 1-9 (1997).
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 1-9
    • Brown, R.D.1    Martin, Y.C.2
  • 77
    • 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. & Weinberger, L. E. Neighborhood behavior: a useful concept for validation of molecular diversity descriptors. J. Med. Chem. 39, 3049-3059 (1996).
    • (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
  • 78
    • 0030943408 scopus 로고    scopus 로고
    • Selecting optimally diverse compounds from structure databases: A validation study of two-dimensional and three-dimensional molecular descriptors
    • Matter, H. Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors. J. Med. Chem. 40, 1219-1229 (1997).
    • (1997) J. Med. Chem. , vol.40 , pp. 1219-1229
    • Matter, H.1
  • 79
    • 0031890819 scopus 로고    scopus 로고
    • Validated descriptors for diversity measurements and optimization
    • Martin, Y. C., Bures, M. G. & Brown, R. D. Validated descriptors for diversity measurements and optimization. Pharm. Pharmacol. Commun. 4, 147-152 (1998).
    • (1998) Pharm. Pharmacol. Commun. , vol.4 , pp. 147-152
    • Martin, Y.C.1    Bures, M.G.2    Brown, R.D.3
  • 80
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A., Lombardo, F., Dominy, B. W. & Feeny, F. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev. 23, 3-25 (1997).
    • (1997) Adv. Drug Deliv. Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeny, F.J.4
  • 81
    • 0034073605 scopus 로고    scopus 로고
    • Property distribution of drug-related chemical databases
    • Oprea, T. I. Property distribution of drug-related chemical databases. J. Comput. Aided Mol. Des. 14, 251-264 (2000).
    • (2000) J. Comput. Aided Mol. Des. , vol.14 , pp. 251-264
    • Oprea, T.I.1
  • 82
    • 0035821596 scopus 로고    scopus 로고
    • Simple selection criteria for drug-like chemical matter
    • Muegge, I., Heald, S. L. & Brittell, D. Simple selection criteria for drug-like chemical matter. J. Med. Chem. 44, 1841-1846 (2001).
    • (2001) J. Med. Chem. , vol.44 , pp. 1841-1846
    • Muegge, I.1    Heald, S.L.2    Brittell, D.3
  • 83
    • 0036025428 scopus 로고    scopus 로고
    • The most common chemical replacements in drug-like compounds
    • Sheridan, R. P. The most common chemical replacements in drug-like compounds. J. Chem. Inf. Comput. Sci. 2, 103-108 (2002).
    • (2002) J. Chem. Inf. Comput. Sci. , vol.2 , pp. 103-108
    • Sheridan, R.P.1
  • 84
    • 0033223647 scopus 로고    scopus 로고
    • Toward designing drug-like libraries: A novel computational approach for prediction of drug feasibility of compounds
    • Wang, J. & Ramnarayan, K. Toward designing drug-like libraries: a novel computational approach for prediction of drug feasibility of compounds. J. Combin. Chem. 1, 524-533 (1999).
    • (1999) J. Combin. Chem. , vol.1 , pp. 524-533
    • Wang, J.1    Ramnarayan, K.2
  • 85
    • 0032572819 scopus 로고    scopus 로고
    • Can we learn to distinguish between drug-like and nondrug-like molecules?
    • Ajay, A., Walters, W. P. & Murcko, M. A. Can we learn to distinguish between drug-like and nondrug-like molecules? J. Med. Chem. 41, 3314-3324 (1998).
    • (1998) J. Med. Chem. , vol.41 , pp. 3314-3324
    • Ajay, A.1    Walters, W.P.2    Murcko, M.A.3
  • 86
    • 0001376170 scopus 로고    scopus 로고
    • Potential drugs and nondrugs: Prediction and identification of important structural features
    • Wagener, M. & van Geerestein, V. J. Potential drugs and nondrugs: prediction and identification of important structural features. J. Chem. Inf. Comput. Sci. 40, 280-292 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 280-292
    • Wagener, M.1    van Geerestein, V.J.2
  • 87
    • 0030580951 scopus 로고    scopus 로고
    • Transport approach to the biopharmaceutical design of oral drug delivery systems: Prediction of intestinal absorption
    • Yu, L. X., Lipka, E., Crison, J. R. & Amidon, G. L. Transport approach to the biopharmaceutical design of oral drug delivery systems: prediction of intestinal absorption. Adv. Drug Deliv. Rev. 19, 359-376 (1996).
    • (1996) Adv. Drug Deliv. Rev. , vol.19 , pp. 359-376
    • Yu, L.X.1    Lipka, E.2    Crison, J.R.3    Amidon, G.L.4
  • 89
    • 0033523890 scopus 로고    scopus 로고
    • LASSOO: A generalized directed diversity approach to the design and enrichment of chemical libraries
    • Koehler, R. T., Dixon, S. L. & Villar, O. H. LASSOO: a generalized directed diversity approach to the design and enrichment of chemical libraries. J. Med. Chem. 42, 4695-4704 (1999).
    • (1999) J. Med. Chem. , vol.42 , pp. 4695-4704
    • Koehler, R.T.1    Dixon, S.L.2    Villar, O.H.3
  • 90
    • 15844383852 scopus 로고    scopus 로고
    • Selecting combinatorial libraries to optimize diversity and physical properties
    • Gillet, V. J., Willet, P., Bradshaw, J. & Green, D. V. S. Selecting combinatorial libraries to optimize diversity and physical properties. J. Chem. Inf. Comput. Sci. 39, 169-177 (1999).
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 169-177
    • Gillet, V.J.1    Willet, P.2    Bradshaw, J.3    Green, D.V.S.4
  • 91
    • 0034351492 scopus 로고    scopus 로고
    • Kolmogorov-Smirnov statistic and its applications in library design
    • Rassokhin, D. N. & Agrafiotis D. K. Kolmogorov-Smirnov statistic and its applications in library design. J. Mol. Graph. Model. 18, 370-384 (2000).
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 370-384
    • Rassokhin, D.N.1    Agrafiotis, D.K.2
  • 92
    • 0034351502 scopus 로고    scopus 로고
    • Combinatorial library design for diversity, cost efficiency and drug-like character
    • Brown, R. D., Hassan, M. & Waldman, M. Combinatorial library design for diversity, cost efficiency and drug-like character J. Mol. Graph. Model. 18, 427-437 (2000).
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 427-437
    • Brown, R.D.1    Hassan, M.2    Waldman, M.3
  • 93
    • 0034351498 scopus 로고    scopus 로고
    • Efficient combinatorial filtering for desired molecular properties of reaction products
    • Shi, S., Pang, Z., Kostrowicki, J., Paderes, J. & Kuki, A. Efficient combinatorial filtering for desired molecular properties of reaction products. J. Mol. Graph. Model. 18, 478-496 (2000).
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 478-496
    • Shi, S.1    Pang, Z.2    Kostrowicki, J.3    Paderes, J.4    Kuki, A.5
  • 94
    • 0001134364 scopus 로고    scopus 로고
    • Sensitivity analysis and other improvements to tailored combinatorial library design
    • Martin, E. & Wong, A. Sensitivity analysis and other improvements to tailored combinatorial library design. J. Chem. Inf. Comput. Sci. 40, 215-220 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 215-220
    • Martin, E.1    Wong, A.2
  • 95
    • 0000528756 scopus 로고    scopus 로고
    • The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries
    • Gillet, V. J., Willett, P. & Bradshaw, J. The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries. J. Chem. Inf. Comput. Sci. 37, 731-740 (1997).
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 731-740
    • Gillet, V.J.1    Willett, P.2    Bradshaw, J.3
  • 96
    • 0033630524 scopus 로고    scopus 로고
    • Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets
    • Jamois, E. A., Hassan, M. & Waldman, M. Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets. J. Chem. Inf. Comput. Sci. 40, 63-70 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 63-70
    • Jamois, E.A.1    Hassan, M.2    Waldman, M.3
  • 97
    • 0035526141 scopus 로고    scopus 로고
    • A novel frequency distribution selection method for efficient plate layout of a diverse combinatorial library
    • Graham, E. T., Jacober, S. P. & Cardoso, M. G. A novel frequency distribution selection method for efficient plate layout of a diverse combinatorial library. J. Chem. Inf. Comput. Sci. 41, 1508-1516 (2001).
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1508-1516
    • Graham, E.T.1    Jacober, S.P.2    Cardoso, M.G.3
  • 99
    • 0000340904 scopus 로고    scopus 로고
    • Ultrafast algorithm for designing focused combinatorial arrays
    • Agrafiotis, D. K. & Lobanov, V. S. Ultrafast algorithm for designing focused combinatorial arrays. J. Chem. Inf. Comput. Sci. 40, 1030-1038 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 1030-1038
    • Agrafiotis, D.K.1    Lobanov, V.S.2
  • 100
    • 0001134363 scopus 로고    scopus 로고
    • Combinatorial library design: Maximizing model fitting compounds with matrix synthesis constraints
    • Stanton, R. V. et al. Combinatorial library design: maximizing model fitting compounds with matrix synthesis constraints. J. Chem. Inf. Comput. Sci. 40, 701-705 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 701-705
    • Stanton, R.V.1
  • 101
    • 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, 841-851 (1997).
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 841-851
    • Agrafiotis, D.K.1
  • 102
    • 0030252451 scopus 로고    scopus 로고
    • Optimization and visualization of molecular diversity of combinatorial libraries
    • Hassan, M., Bielawski, J. P., Hempel, J. C. & Waldman, M. Optimization and visualization of molecular diversity of combinatorial libraries. Mol. Diversity 2, 64-74 (1996).
    • (1996) Mol. Diversity , vol.2 , pp. 64-74
    • Hassan, M.1    Bielawski, J.P.2    Hempel, J.C.3    Waldman, M.4
  • 103
    • 0030831365 scopus 로고    scopus 로고
    • New methodology for profiling combinatorial libraries and screening sets: Cleaning up the design process with HARPcik
    • Good, A. C. & Lewis, R. A. New methodology for profiling combinatorial libraries and screening sets: cleaning up the design process with HARPcik. J. Med. Chem. 40, 3926-3236 (1997).
    • (1997) J. Med. Chem. , vol.40 , pp. 3236-3926
    • Good, A.C.1    Lewis, R.A.2
  • 104
    • 0032011973 scopus 로고    scopus 로고
    • Rational combinatorial library design: 1) Focus-2D: A new approach to the design of targeted combinatorial chemical libraries
    • Zheng, W., Cho, S. J. & Tropsha, A. Rational combinatorial library design: 1) Focus-2D: a new approach to the design of targeted combinatorial chemical libraries. J. Chem. Inf. Comput. Sci. 38, 251-258 (1998).
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 251-258
    • Zheng, W.1    Cho, S.J.2    Tropsha, A.3
  • 105
    • 0034463370 scopus 로고    scopus 로고
    • Novel algorithms for the optimization of molecular diversity of combinatorial libraries
    • Waldman, M., Li, H. & Hassan, M. Novel algorithms for the optimization of molecular diversity of combinatorial libraries. J. Mol. Graph. Model. 18, 412-426 (2000).
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 412-426
    • Waldman, M.1    Li, H.2    Hassan, M.3
  • 106
    • 0035327169 scopus 로고    scopus 로고
    • Multiobjective optimization of comabinatorial libraries
    • Agrafiotis, D. K. Multiobjective optimization of comabinatorial libraries. IBM J. Res. Develop. 45, 545-566 (2001).
    • (2001) IBM J. Res. Develop. , vol.45 , pp. 545-566
    • Agrafiotis, D.K.1
  • 107
    • 0029271228 scopus 로고
    • Using a genetic algorithm to suggest combinatorial libraries
    • Sheridan, R. P. & Kearsley, S. K. Using a genetic algorithm to suggest combinatorial libraries. J. Chem. Inf. Comput. Sci. 35, 310-3201 (1995).
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 310-3201
    • Sheridan, R.P.1    Kearsley, S.K.2
  • 108
    • 33749842822 scopus 로고
    • Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm
    • Weber, L., Wallbaum, S., Broger, C. & Gubernator, K. Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm. Angew. Chem. Int. Edn Engl. 34, 2280-2282 (1995).
    • (1995) Angew. Chem. Int. Edn. Engl. , vol.34 , pp. 2280-2282
    • Weber, L.1    Wallbaum, S.2    Broger, C.3    Gubernator, K.4
  • 109
    • 0029878670 scopus 로고    scopus 로고
    • Application of genetic algorithms to combinatorial synthesis: A computational approach for lead identification and lead optimization
    • Singh, J. et al. Application of genetic algorithms to combinatorial synthesis: a computational approach for lead identification and lead optimization. J. Am. Chem. Soc. 118, 1669-1676 (1996).
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 1669-1676
    • Singh, J.1
  • 110
    • 0030815955 scopus 로고    scopus 로고
    • Designing combinatorial library mixtures using genetic algorithms
    • Brown, R. D. & Martin, Y. C. Designing combinatorial library mixtures using genetic algorithms. J. Med. Chem. 40, 2304-2313 (1997).
    • (1997) J. Med. Chem. , vol.40 , pp. 2304-2313
    • Brown, R.D.1    Martin, Y.C.2
  • 112
    • 85039608641 scopus 로고    scopus 로고
    • Combinatorial Swarms
    • (CombiChem, London)
    • Farnum, M. & Agrafiotis, D. K. Combinatorial Swarms (CombiChem, London, 2001).
    • (2001)
    • Farnum, M.1    Agrafiotis, D.K.2
  • 113
    • 0000333109 scopus 로고    scopus 로고
    • Stochastic similarity selections from large combinatorial libraries
    • Lobarov, V. S. & Agrafiotis, D. K. Stochastic similarity selections from large combinatorial libraries. J. Chem. Inf. Comput. Sci. 40, 460-470 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 460-470
    • Lobarov, V.S.1    Agrafiotis, D.K.2
  • 114
    • 0002748938 scopus 로고    scopus 로고
    • Techniques for generating descriptive finger prints in combinatorial libraries
    • Downs, G. M. & Barnard, J. M. Techniques for generating descriptive finger prints in combinatorial libraries. J. Chem. Inf. Comput. Sci. 37, 59-61 (1997).
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 59-61
    • Downs, G.M.1    Barnard, J.M.2
  • 115
  • 116
    • 0036432336 scopus 로고    scopus 로고
    • Computing Weiner-type indices for virtual combinatorial libraries generated from heteroatom-containing building blocks
    • Ivanciuc, O. & Klein, D. J. Computing Weiner-type indices for virtual combinatorial libraries generated from heteroatom-containing building blocks. J. Chem. Inf. Comput. Sci. 42, 8-22 (2002).
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 8-22
    • Ivanciuc, O.1    Klein, D.J.2


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