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Volumn 46, Issue 5, 2006, Pages 1937-1944

Assessment of molecular similarity from the analysis of randomly generated structural fragment populations

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL INDUSTRY; ENTROPY; INFORMATION ANALYSIS; METRIC SYSTEM;

EID: 33750381015     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci0601261     Document Type: Article
Times cited : (31)

References (26)
  • 1
    • 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. Camput. Sci. 2001, 41, 233-245.
    • (2001) J. Chem. Inf. Camput. Sci. , vol.41 , pp. 233-245
    • Bajorath, J.1
  • 3
    • 0036835460 scopus 로고    scopus 로고
    • Integration of virtual and high-throughput screening
    • Bajorath, J. Integration of virtual and high-throughput screening. Nature Rev. Drug Discovery 2002, 1, 882-894.
    • (2002) Nature Rev. Drug Discovery , vol.1 , pp. 882-894
    • Bajorath, J.1
  • 4
    • 5444258821 scopus 로고    scopus 로고
    • Information content in organic molecules: Quantification and statistical structure via Browntan processing
    • Graham, D. J.: Malarkey, C.; Schulmerich, M. V. Information content in organic molecules: quantification and statistical structure via Browntan processing. J. Chem. Inf. Comput. Sci. 2004, 44, 16011611.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 1601-1611
    • Graham, D.J.1    Malarkey, C.2    Schulmerich, M.V.3
  • 5
    • 0004117251 scopus 로고
    • Daylight Chemical Information Systems, Inc.: Irvine, CA
    • James, C. A.; Weininger, D. Daylight theory manual; Daylight Chemical Information Systems, Inc.: Irvine, CA, 1995.
    • (1995) Daylight Theory Manual
    • James, C.A.1    Weininger, D.2
  • 6
    • 33845379303 scopus 로고
    • Atom pairs as molecular features in structure-activity studies: Definitions and applications
    • Carhart, R. E.; Smith, D. H.; Venkataraghavan, R. Atom pairs as molecular features in structure-activity studies: definitions and applications. J. Chem. Inf. Comput. Sci. 1985, 25, 64-73.
    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 64-73
    • Carhart, R.E.1    Smith, D.H.2    Venkataraghavan, R.3
  • 7
    • 0029894013 scopus 로고    scopus 로고
    • The properties of known drugs. 1. Molecular frameworks
    • Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 1996, 39, 2887-2893.
    • (1996) J. Med. Chem. , vol.39 , pp. 2887-2893
    • Bemis, G.W.1    Murcko, M.A.2
  • 8
    • 0034130399 scopus 로고    scopus 로고
    • De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
    • Schneider, G.; Lee, M. L.; Stahl. M.; Schneider, P. De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. J. Comput.-Aided Mol. Des. 2000, 14, 487-494.
    • (2000) J. Comput.-aided Mol. Des. , vol.14 , pp. 487-494
    • Schneider, G.1    Lee, M.L.2    Stahl, M.3    Schneider, P.4
  • 10
    • 0004313709 scopus 로고    scopus 로고
    • Chemical Computing Group Inc., 1255 University Street, Montreal. Quebec, Canada H3B 3X3
    • Molecular Operating Environment (MOE), Chemical Computing Group Inc., 1255 University Street, Montreal. Quebec, Canada H3B 3X3, 2005.
    • (2005) Molecular Operating Environment (MOE)
  • 11
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
    • Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J, Chem. Inf. Comput. Sci. 1988, 28, 31-36.
    • (1988) J, Chem. Inf. Comput. Sci. , vol.28 , pp. 31-36
    • Weininger, D.1
  • 12
    • 84856043672 scopus 로고
    • A mathematical theory of communication
    • Shannon. C. E. A mathematical theory of communication. Bell Syst. Technol. J. 1948, 27, 379-423.
    • (1948) Bell Syst. Technol. J. , vol.27 , pp. 379-423
    • Shannon, C.E.1
  • 13
    • 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
  • 14
    • 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. 2001, 41, 1060-1066.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1060-1066
    • Godden, J.W.1    Bajorath, J.2
  • 15
    • 33645664689 scopus 로고    scopus 로고
    • MDL Information Systems Inc.. San Leandro, CA
    • Molecular Drug Data Report (MDDR). MDL Information Systems Inc.. San Leandro, CA, 2005.
    • (2005) Molecular Drug Data Report (MDDR)
  • 17
    • 2042489375 scopus 로고    scopus 로고
    • MDL Information Systems Inc., San Leandro, CA
    • MACCS structural keys. MDL Information Systems Inc., San Leandro, CA, 2002.
    • (2002) MACCS Structural Keys
  • 19
    • 0011421663 scopus 로고    scopus 로고
    • Base information content in organic molecular formulae
    • Graham, D. J.; Schacht, D. Base information content in organic molecular formulae. J. Chem. Inf. Comput. Sci. 2000, 40, 942-946.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 942-946
    • Graham, D.J.1    Schacht, D.2
  • 20
    • 0037498037 scopus 로고    scopus 로고
    • Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method
    • Wegner, J. K.; Zell, A. Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method. J. Chem. Inf. Comput. Sci. 2003, 43, 1077-1084.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 1077-1084
    • Wegner, J.K.1    Zell, A.2
  • 21
    • 33750307534 scopus 로고    scopus 로고
    • Shannon entropy as a local surface property
    • Abstract no. 267. Division of Computers in Chemistry
    • Clark, T. Shannon entropy as a local surface property. Abstract no. 267, 229th American Chemical Society National Meeting. Division of Computers in Chemistry, 2005.
    • (2005) 229th American Chemical Society National Meeting
    • Clark, T.1
  • 22
    • 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. Ed. Engl. 1999, 38, 2894-2896.
    • (1999) Angew. Chem., Int. Ed. Engl. , vol.38 , pp. 2894-2896
    • Schneider, G.1    Neidhart, W.2    Giller, T.3    Schmid, G.4
  • 23
    • 0035241690 scopus 로고    scopus 로고
    • Mass spectrometry in proteomics
    • Aebersold, R.; Goodlett, D. R. Mass spectrometry in proteomics. Chem. Rev. 2001, 101, 269-295.
    • (2001) Chem. Rev. , vol.101 , pp. 269-295
    • Aebersold, R.1    Goodlett, D.R.2
  • 24
    • 0021609250 scopus 로고
    • Ultrafast fingerprint detection of organometallic compounds by laser multiphoton ionization mass spectrometry
    • Stuke, M. Ultrafast fingerprint detection of organometallic compounds by laser multiphoton ionization mass spectrometry. Appl. Phys. Lett. 1984, 45, 1175-1177.
    • (1984) Appl. Phys. Lett. , vol.45 , pp. 1175-1177
    • Stuke, M.1


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