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Volumn 49, Issue 7, 2006, Pages 2284-2293

Determination and mapping of activity-specific descriptor value ranges for the identification of active compounds

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; ARTICLE; CHEMICAL ANALYSIS; DATA BASE; DRUG ACTIVITY; MAPPING OF ACTIVITY SPECIFIC DESCRIPTOR VALUE RANGE; SCORING SYSTEM; SCREENING;

EID: 33645658325     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm051110p     Document Type: Article
Times cited : (24)

References (33)
  • 1
    • 0000353230 scopus 로고    scopus 로고
    • The characterization of chemical structures using molecular properties. A survey
    • Livingstone, D. J. The characterization of chemical structures using molecular properties. A survey. J. Chem. Int. Comput. Sci. 2000, 40, 195-209.
    • (2000) J. Chem. Int. Comput. Sci. , vol.40 , pp. 195-209
    • Livingstone, D.J.1
  • 2
    • 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
  • 3
    • 3242701695 scopus 로고    scopus 로고
    • Methods for applying the quantitative structure-activity relationship paradigm
    • Esposito, E. X.; Hopfinger, A. J.; Madura, J. D. Methods for applying the quantitative structure-activity relationship paradigm. Methods Mol. Biol. 2004, 275, 131-214.
    • (2004) Methods Mol. Biol. , vol.275 , pp. 131-214
    • Esposito, E.X.1    Hopfinger, A.J.2    Madura, J.D.3
  • 4
    • 0003641826 scopus 로고
    • Johnson, M., Maggiora, G. M., Eds., John Wiley & Sons: New York
    • Johnson, M., Maggiora, G. M., Eds. Concepts and Applications of Molecular Similarity, John Wiley & Sons: New York, 1990.
    • (1990) Concepts and Applications of Molecular Similarity
  • 5
    • 15544365691 scopus 로고    scopus 로고
    • New methodologies for ligand-based virtual screening
    • Stahura, F. L.; Bajorath, J. New methodologies for ligand-based virtual screening. Curr. Pharm. Des. 2005, 11, 1189-1202.
    • (2005) Curr. Pharm. Des. , vol.11 , pp. 1189-1202
    • Stahura, F.L.1    Bajorath, J.2
  • 6
    • 0036835460 scopus 로고    scopus 로고
    • Integration of virtual and high-throughput screening
    • Bajorath, J. Integration of virtual and high-throughput screening. Nat. Rev. Drug Discovery 2002, 1, 882-894.
    • (2002) Nat. Rev. Drug Discovery , vol.1 , pp. 882-894
    • Bajorath, J.1
  • 7
    • 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
  • 8
    • 0037230507 scopus 로고    scopus 로고
    • Partitioning methods for the identification of active molecules
    • Stahura, F. L.; Bajorath, J. Partitioning methods for the identification of active molecules. Curr. Med. Chem. 2003, 8, 707-715.
    • (2003) Curr. Med. Chem. , vol.8 , pp. 707-715
    • Stahura, F.L.1    Bajorath, J.2
  • 11
    • 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
  • 13
    • 0035889762 scopus 로고    scopus 로고
    • Multi-dimensional scaling of combinatorial libraries without explicit enumeration
    • Agrafiotis, D. K.; Lobanov, V. S. Multi-dimensional scaling of combinatorial libraries without explicit enumeration. J. Comput. Chem. 2001, 22, 1712-1722.
    • (2001) J. Comput. Chem. , vol.22 , pp. 1712-1722
    • Agrafiotis, D.K.1    Lobanov, V.S.2
  • 14
    • 0027945214 scopus 로고
    • Analysis of linear and nonlinear QSAR data using neural networks
    • Manallack, D. T.; Ellis, D. D.; Livingstone, D. J. Analysis of linear and nonlinear QSAR data using neural networks. J. Med. Chem. 1994, 37, 3758-3767.
    • (1994) J. Med. Chem. , vol.37 , pp. 3758-3767
    • Manallack, D.T.1    Ellis, D.D.2    Livingstone, D.J.3
  • 16
    • 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
  • 17
    • 0036740917 scopus 로고    scopus 로고
    • Why do we need so many chemical similarity search methods?
    • Sheridan, R. P.; Kearsley, S. K. Why do we need so many chemical similarity search methods? Drug Discovery Today 2002, 7, 903-911.
    • (2002) Drug Discovery Today , vol.7 , pp. 903-911
    • Sheridan, R.P.1    Kearsley, S.K.2
  • 18
    • 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
  • 19
    • 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
  • 20
    • 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
  • 22
    • 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)
  • 23
    • 0004313703 scopus 로고    scopus 로고
    • Chemical Computing Group Inc.: 1255 University Street, Montreal, Quebec, Canada, H3B 3X3
    • MOE (Molecular Operating Environment); Chemical Computing Group Inc.: 1255 University Street, Montreal, Quebec, Canada, H3B 3X3, 2005.
    • (2005) MOE (Molecular Operating Environment)
  • 24
    • 0039700206 scopus 로고    scopus 로고
    • Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis
    • Xue, L.; Godden, J.; Gao, H.; Bajorath, J. Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis. J. Chem. Inf. Comput. Sci. 1999, 39, 699-704.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 699-704
    • Xue, L.1    Godden, J.2    Gao, H.3    Bajorath, J.4
  • 25
    • 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
  • 26
    • 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
  • 27
    • 0037208311 scopus 로고    scopus 로고
    • Recursive median partitioning for virtual screening of large databases
    • Godden, J. W.; Furr, J. R.; Bajorath, J. Recursive median partitioning for virtual screening of large databases. J. Chem. Inf. Comput. Sci. 2003, 43, 182-188.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 182-188
    • Godden, J.W.1    Furr, J.R.2    Bajorath, J.3
  • 28
    • 1842679452 scopus 로고    scopus 로고
    • Molecular similarity analysis and virtual screening in binary-transformed chemical descriptor spaces with variable dimensionality
    • Godden, J. W.; Furr, J. R.; Xue, L.; Stahura, F. L.; Bajorath, J. Molecular similarity analysis and virtual screening in binary-transformed chemical descriptor spaces with variable dimensionality. J. Chem. Inf. Comput. Sci. 2004, 44, 21-29.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 21-29
    • Godden, J.W.1    Furr, J.R.2    Xue, L.3    Stahura, F.L.4    Bajorath, J.5
  • 29
    • 9744264881 scopus 로고    scopus 로고
    • Deriving knowledge through data mining high-throughput screening data
    • Diller, D. J.; Hobbs, D. W. Deriving knowledge through data mining high-throughput screening data. J. Med. Chem. 2004, 47, 6373-6383.
    • (2004) J. Med. Chem. , vol.47 , pp. 6373-6383
    • Diller, D.J.1    Hobbs, D.W.2
  • 30
    • 12844283957 scopus 로고    scopus 로고
    • High-throughput drug discovery: What can we expect from hits?
    • Gribbon, P.; Sewing, A. High-throughput drug discovery: what can we expect from hits? Drug Discovery Today 2005, 10, 17-24.
    • (2005) Drug Discovery Today , vol.10 , pp. 17-24
    • Gribbon, P.1    Sewing, A.2
  • 33
    • 20444410410 scopus 로고    scopus 로고
    • Virtual screening of molecular databases using a support vector machine
    • Jorissen, R. N.; Gilson, M. K. Virtual screening of molecular databases using a support vector machine. J. Chem. Inf. Model. 2005, 44, 549-561.
    • (2005) J. Chem. Inf. Model. , vol.44 , pp. 549-561
    • Jorissen, R.N.1    Gilson, M.K.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.