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Volumn 39, Issue 5, 1999, Pages 881-886

Database searching for compounds with similar biological activity using short binary bit string representations of molecules

Author keywords

[No Author keywords available]

Indexed keywords

4 AMINOBUTYRIC ACID A RECEPTOR; LIGAND; PROSTAGLANDIN SYNTHASE INHIBITOR;

EID: 0033193582     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci990308d     Document Type: Article
Times cited : (57)

References (36)
  • 1
    • 0030534377 scopus 로고    scopus 로고
    • Similarity searching in databases of chemical structures
    • Downs, G. M.; Willett, P. Similarity searching in databases of chemical structures. Rev. Comput. Chem. 1997, 7, 1-66.
    • (1997) Rev. Comput. Chem. , vol.7 , pp. 1-66
    • Downs, G.M.1    Willett, P.2
  • 2
    • 5344244908 scopus 로고    scopus 로고
    • Chemical similarity searching
    • Willett, P. Chemical similarity searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 983-996
    • Willett, P.1
  • 5
    • 7044263277 scopus 로고    scopus 로고
    • Synthesis and application of small molecule libraries
    • Thompson, L. A.; Ellman, J. A. Synthesis and application of small molecule libraries. Chem. Rev. 1996, 96, 555-600.
    • (1996) Chem. Rev. , vol.96 , pp. 555-600
    • Thompson, L.A.1    Ellman, J.A.2
  • 8
    • 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. 1998, 2, 376-380.
    • (1998) Curr. Opin. Chem. Biol. , vol.2 , pp. 376-380
    • Bures, M.G.1    Martin, Y.C.2
  • 9
    • 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
  • 10
    • 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. 1997, 37, 861-870.
    • (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
  • 12
    • 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. 1998, 41, 3314-3324.
    • (1998) J. Med. Chem. , vol.41 , pp. 3314-3324
    • Ajay, A.1    Walters, W.P.2    Murcko, M.A.3
  • 13
    • 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. 1998, 41, 3325-3329.
    • (1998) J. Med. Chem. , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 14
    • 33751392562 scopus 로고
    • Molecular substructure similarity searching: Effective retrieval in two-dimensional structure databases
    • Hagadone, T. R. Molecular substructure similarity searching: Effective retrieval in two-dimensional structure databases. J. Chem. Inf. Comput. Sci. 1992, 32, 515-521.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 515-521
    • Hagadone, T.R.1
  • 15
    • 0030534012 scopus 로고
    • Three-dimensional structure database searches
    • Good, A. C.; Mason, J. M. Three-dimensional structure database searches. Rev. Comput. Chem. 1995, 7, 67-117.
    • (1995) Rev. Comput. Chem. , vol.7 , pp. 67-117
    • Good, A.C.1    Mason, J.M.2
  • 16
    • 0016381211 scopus 로고
    • Substructural analysis. A novel approach to the problem of drug design
    • Cramer, R. D.; Redl, G.; Berkhoff, C. E. Substructural analysis. A novel approach to the problem of drug design. J. Med. Chem. 1973, 17, 533-535.
    • (1973) J. Med. Chem. , vol.17 , pp. 533-535
    • Cramer, R.D.1    Redl, G.2    Berkhoff, C.E.3
  • 17
    • 0001232509 scopus 로고    scopus 로고
    • On the properties of bit string-based measures of chemical similarity
    • Flower, D. R. On the properties of bit string-based measures of chemical similarity. J. Chem. Inf. Comput. Sci. 1998, 38, 379-386.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 379-386
    • Flower, D.R.1
  • 18
    • 0027662829 scopus 로고
    • "Patty": A programmable atom typer and language for automatic classification of atoms in molecular databases
    • Sheridan, R. P.; Bush, B. L. "Patty": A programmable atom typer and language for automatic classification of atoms in molecular databases. J. Chem. Inf. Comput. Sci. 1993, 33, 756-762.
    • (1993) J. Chem. Inf. Comput. Sci. , vol.33 , pp. 756-762
    • Sheridan, R.P.1    Bush, B.L.2
  • 19
    • 0004117251 scopus 로고
    • Daylight Chemical Information Systems, Inc. Irvine, CA
    • James, C. A.; Weininger, D. Daylight theory manual. Daylight Chemical Information Systems, Inc. (URL: www.daylight.com), Irvine, CA, 1995.
    • (1995) Daylight Theory Manual
    • James, C.A.1    Weininger, D.2
  • 20
    • 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. 1997, 37, 1-9.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 1-9
    • Brown, R.D.1    Martin, Y.C.2
  • 21
    • 0030943408 scopus 로고    scopus 로고
    • Selecting optimally diverse compounds from structure databases: A validation study of two-dimensional and three-dimensional descriptors
    • Matter H. Selecting optimally diverse compounds from structure databases: A validation study of two-dimensional and three-dimensional descriptors. J. Med. Chem. 1997, 40, 1219-1229.
    • (1997) J. Med. Chem. , vol.40 , pp. 1219-1229
    • Matter, H.1
  • 22
    • 85037503986 scopus 로고
    • St. Louis, MO
    • UNITY. Tripos, Inc. (URL: www.tripos.com), St. Louis, MO, 1995.
    • (1995)
  • 23
    • 85037501771 scopus 로고    scopus 로고
    • University St, Montreal, Quebec, Canada H3B 3X3
    • MOE (Molecular Operating Environment) Chemical Computing Group, Inc. (URL: www.chemcomp.com), 1255 University St, Montreal, Quebec, Canada H3B 3X3, 1998.
    • (1998) , pp. 1255
  • 24
    • 85037517670 scopus 로고    scopus 로고
    • MDL Information Systems, Inc., 14600 Catalina St, San Leandro, CA 94577
    • MDL Information Systems, Inc., 14600 Catalina St, San Leandro, CA 94577.
  • 25
    • 0000892020 scopus 로고    scopus 로고
    • Clustering of large databases of compounds: Using MDL "keys" as structural descriptors
    • McGregor, M. J.; Pallai, P. V. Clustering of large databases of compounds: Using MDL "Keys" as structural descriptors. J. Chem. Inf. Comput. Sci. 1997, 37, 443-448.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 443-448
    • McGregor, M.J.1    Pallai, P.V.2
  • 26
    • 0039700206 scopus 로고    scopus 로고
    • Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis
    • in press
    • 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., in press.
    • J. Chem. Inf. Comput. Sci.
    • Xue, L.1    Godden, J.2    Gao, H.3    Bajorath, J.4
  • 27
    • 0032015361 scopus 로고    scopus 로고
    • Identification of biological activity profiles using substructural analysis and genetic algorithms
    • Gillet, V. J.; Willett, P.; Bradshaw, J. Identification of biological activity profiles using substructural analysis and genetic algorithms. J. Chem. Inf. Comput. Sci. 1998, 38, 165-179.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 165-179
    • Gillet, V.J.1    Willett, P.2    Bradshaw, J.3
  • 28
    • 0031189711 scopus 로고    scopus 로고
    • Molecular recognition of protein-ligand complexes: Applications to drug design
    • Babine, R. E.; Bender, S. L. Molecular recognition of protein-ligand complexes: applications to drug design. Chem. Rev. 1997, 97, 1359-1472.
    • (1997) Chem. Rev. , vol.97 , pp. 1359-1472
    • Babine, R.E.1    Bender, S.L.2
  • 30
    • 85037502330 scopus 로고    scopus 로고
    • Maybridge Chemical Co. Ltd., Trevillett, Tintagel, Cornwall PL34 OHW, U.K.
    • Maybridge Chemical Co. Ltd., Trevillett, Tintagel, Cornwall PL34 OHW, U.K.
  • 31
    • 0029783934 scopus 로고    scopus 로고
    • Neighborhood behavior: A useful concept for validation of molecular 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 descriptors. J. Med. Chem. 1996, 39, 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
  • 32
    • 45249127902 scopus 로고
    • Principal component analysis and partial least squares regression
    • Glen, W. G.; Dunn, W. J.; Scott, D. R. Principal component analysis and partial least squares regression. Tetrahedron Comput. Methodol. 1989, 2, 349-376.
    • (1989) Tetrahedron Comput. Methodol. , vol.2 , pp. 349-376
    • Glen, W.G.1    Dunn, W.J.2    Scott, D.R.3
  • 33
    • 85037503765 scopus 로고    scopus 로고
    • QuaSAR-Cluster: A different view of molecular clustering
    • Labute, P. QuaSAR-Cluster: A different view of molecular clustering. Journal of the Chemical Computing Group (URL: www.chemcomp.com/article/cluster.htm), 1998.
    • (1998) Journal of the Chemical Computing Group
    • Labute, P.1
  • 34
    • 0017645935 scopus 로고
    • Hydrogen-bonding parameter and its significance in quantitative structure-activity study
    • Fujita, T.; Nishioka, T.; Nakajima, M. Hydrogen-bonding parameter and its significance in quantitative structure-activity study. J. Med. Chem. 1977, 20, 1071-1081.
    • (1977) J. Med. Chem. , vol.20 , pp. 1071-1081
    • Fujita, T.1    Nishioka, T.2    Nakajima, M.3
  • 35
    • 0020371598 scopus 로고
    • The structural dependence of amino acid hydrophobicity parameters
    • Charton, M.; Charton, B. I. The structural dependence of amino acid hydrophobicity parameters. J. Theor. Biol. 1982, 99, 629-644.
    • (1982) J. Theor. Biol. , vol.99 , pp. 629-644
    • Charton, M.1    Charton, B.I.2
  • 36
    • 0022650034 scopus 로고
    • Physical factors contributing to hydrophobic constant π
    • Yang, G.; Lien, E. J.; Guo, Z. Physical factors contributing to hydrophobic constant π. Quant. Struct.-Act. Relat. 1986, 5, 12-18.
    • (1986) Quant. Struct.-Act. Relat. , vol.5 , pp. 12-18
    • Yang, G.1    Lien, E.J.2    Guo, Z.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.