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Volumn 37, Issue 3, 1997, Pages 443-448

Clustering of large databases of compounds: Using the MDL "keys" as structural descriptors

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EID: 0000892020     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960151e     Document Type: Article
Times cited : (187)

References (17)
  • 1
    • 0028773887 scopus 로고
    • Structure-Based Drug Design: Progress, Results and Challenges
    • Verlinde, C. L. M. J.; Hol, W. G. J. Structure-Based Drug Design: Progress, Results and Challenges. Structure 1994, 2, 577-587.
    • (1994) Structure , vol.2 , pp. 577-587
    • Verlinde, C.L.M.J.1    Hol, W.G.J.2
  • 4
    • 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.; Moos, W. H.; Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery. J. Med. Chem. 1995, 38, 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
  • 5
    • 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
  • 6
    • 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. 1996, 39, 3049-4059.
    • (1996) J. Med. Chem. , vol.39 , pp. 3049-4059
    • Patterson, D.E.1    Cramer, R.D.2    Ferguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5
  • 7
    • 85033182905 scopus 로고    scopus 로고
    • MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577
    • MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577.
  • 9
    • 0012035316 scopus 로고
    • Customization for Chemical Database Applications
    • Warr, W. A., Ed.; Springer: Berlin
    • Ahrens, E. K. F. Customization for Chemical Database Applications. In Chemical Structures; Warr, W. A., Ed.; Springer: Berlin, 1988; pp 97-111.
    • (1988) Chemical Structures , pp. 97-111
    • Ahrens, E.K.F.1
  • 10
    • 0015680655 scopus 로고
    • Clustering Using a Similarity Measure Based on Shared Nearest Neighbors
    • Jarvis, E. A.; Patrick, E. A. Clustering Using a Similarity Measure Based on Shared Nearest Neighbors. IEEE Trans. Comput. 1973, C-22, 1025-1034.
    • (1973) IEEE Trans. Comput. , vol.C-22 , pp. 1025-1034
    • Jarvis, E.A.1    Patrick, E.A.2
  • 11
    • 33751392117 scopus 로고
    • Clustering of Chemical Structures on the Basis of Two-dimensional Similarity Measures
    • Barnard, J. M.; Downs, G. M. Clustering of Chemical Structures on the Basis of Two-dimensional Similarity Measures. J. Chem. Inf. Comput. Sci. 1992, 32, 644-649.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 644-649
    • Barnard, J.M.1    Downs, G.M.2
  • 13
    • 33746132663 scopus 로고
    • Implementation of Nonhier-archical Cluster Analysis Methods in Chemical Information Systems: Selection of Compounds for Biological Testing and Clustering of Substructure Search Output
    • Willett, P.; Winterman, V.; Bawden, D. Implementation of Nonhier-archical Cluster Analysis Methods in Chemical Information Systems: Selection of Compounds for Biological Testing and Clustering of Substructure Search Output. J. Chem. Inf. Comput. Sci. 1986, 26, 109-118.
    • (1986) J. Chem. Inf. Comput. Sci. , vol.26 , pp. 109-118
    • Willett, P.1    Winterman, V.2    Bawden, D.3
  • 14
    • 0022620276 scopus 로고
    • A Comparison of Some Measures for the Determination of Inter-Molecular Structural Similarity
    • Willett, P.; Winterman, V. A Comparison of Some Measures for the Determination of Inter-Molecular Structural Similarity. Quant. Struc.-Act. Relat. 1986, 5, 18-25.
    • (1986) Quant. Struc.-Act. Relat. , vol.5 , pp. 18-25
    • Willett, P.1    Winterman, V.2
  • 15
    • 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
  • 17
    • 0026691182 scopus 로고
    • The Rapid Generation of Mutation Data Matrices from Protein Sequences
    • Jones, D. T.; Taylor, W. R.; Thornton, J. M. The Rapid Generation of Mutation Data Matrices from Protein Sequences. Comput. Appl. Biosci. 1992, 8, 275-282.
    • (1992) Comput. Appl. Biosci. , vol.8 , pp. 275-282
    • Jones, D.T.1    Taylor, W.R.2    Thornton, J.M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.