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Volumn 36, Issue 3, 1996, Pages 572-584

Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection

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Indexed keywords


EID: 0342645323     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci9501047     Document Type: Review
Times cited : (598)

References (43)
  • 1
    • 33746132663 scopus 로고
    • Implementation of Non-Hierarchic Cluster Analysis Methods in Chemical Information Systems: Selection of Compounds for Biological Testing and Substructure Search Output
    • Willett, P.; Winterman, V.; Bawden, D. Implementation of Non-Hierarchic Cluster Analysis Methods in Chemical Information Systems: Selection of Compounds for Biological Testing and 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
  • 5
    • 0024662190 scopus 로고
    • Clustering a Large Number of Compounds. 1. Establishing the Method on an Initial Sample
    • Hodes, L. Clustering a Large Number of Compounds. 1. Establishing the Method on an Initial Sample. J. Chem. Inf. Comput. Sci. 1989, 29, 66-71.
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , pp. 66-71
    • Hodes, L.1
  • 6
    • 0026163518 scopus 로고
    • Clustering a Large Number of Compounds. 2. Using the Connection Machine
    • Whaley, R.; Hodes, L. Clustering a Large Number of Compounds. 2. Using the Connection Machine. J. Chem. Inf. Comput. Sci. 1991, 31, 345-347.
    • (1991) J. Chem. Inf. Comput. Sci. , vol.31 , pp. 345-347
    • Whaley, R.1    Hodes, L.2
  • 8
    • 0029233859 scopus 로고
    • Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals
    • Taylor, R. Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals. J. Chem. Inf. Comput. Sci. 1995, 35, 59-67.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 59-67
    • Taylor, R.1
  • 9
    • 0015814461 scopus 로고
    • Strategy in Drug Design. Cluster Analysis as an Aid in the Selection of Substituents
    • Hansch, C.; Unger, S. H.; Forsythe, A. B. Strategy in Drug Design. Cluster Analysis as an Aid in the Selection of Substituents. J. Med. Chem. 1973, 16, 1212-1222.
    • (1973) J. Med. Chem. , vol.16 , pp. 1212-1222
    • Hansch, C.1    Unger, S.H.2    Forsythe, A.B.3
  • 14
    • 33751392117 scopus 로고
    • Clustering of Chemical Structures on the Basis of 2-D Similarity Measures
    • Barnard, J. M.; Downs, G. M. Clustering of Chemical Structures on the Basis of 2-D 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
  • 16
    • 0016536711 scopus 로고
    • An Efficient Design for Chemical Structure Searching. I. The Screens
    • Feldman, A.; Hodes, L. An Efficient Design for Chemical Structure Searching. I. The Screens. J. Chem. Inf. Comput. Sci. 1975, 15, 147-152.
    • (1975) J. Chem. Inf. Comput. Sci. , vol.15 , pp. 147-152
    • Feldman, A.1    Hodes, L.2
  • 17
    • 0016956749 scopus 로고
    • Selection of Descriptors According to Discrimination and Redundancy. Application to Chemical Substructure Searching
    • Hodes, L. Selection of Descriptors According to Discrimination and Redundancy. Application to Chemical Substructure Searching. J. Chem. Inf. Comput. Sci. 1976, 16, 88-93.
    • (1976) J. Chem. Inf. Comput. Sci. , vol.16 , pp. 88-93
    • Hodes, L.1
  • 18
    • 0007690554 scopus 로고
    • Ash, J. E., Hyde, E., Ed.; Ellis Horwood: Chichester
    • Lynch, M. F. In Chemical Information Systems; Ash, J. E., Hyde, E., Ed.; Ellis Horwood: Chichester, 1975.
    • (1975) Chemical Information Systems
    • Lynch, M.F.1
  • 19
    • 85019788301 scopus 로고    scopus 로고
    • Molecular Design Ltd.; 14600 Catalina St. San Leandro, CA 94577, (510)-895-1313
    • Maccs II; Molecular Design Ltd.; 14600 Catalina St. San Leandro, CA 94577, (510)-895-1313.
    • Maccs II
  • 21
    • 85033175355 scopus 로고    scopus 로고
    • Tripos Associates: 1699 S Hanley Road, Suite 303, St. Louis, MO 63144. 1-800-323-2960, support@tripos.com
    • Unity Chemical Information Software ver 2.3; Tripos Associates: 1699 S Hanley Road, Suite 303, St. Louis, MO 63144. 1-800-323-2960, support@tripos.com.
    • Unity Chemical Information Software Ver 2.3
  • 22
    • 85033816694 scopus 로고
    • Tripos Associates: St. Louis, Mo
    • Unity System Manual; Tripos Associates: St. Louis, Mo, 1994.
    • (1994) Unity System Manual
  • 24
    • 85033181490 scopus 로고    scopus 로고
    • Daylight Chemical Information, Inc.: 18500 Von Karman, #450, Irvine, CA, 714-476-0451, info@daylight.com
    • Daylight Chemical Information Software, ver 4.41; Daylight Chemical Information, Inc.: 18500 Von Karman, #450, Irvine, CA, 714-476-0451, info@daylight.com.
    • Daylight Chemical Information Software, Ver 4.41
  • 25
    • 0001642977 scopus 로고
    • Conformational Freedom in 3D Databases. 1. Techniques
    • Murrall, N. W.; Davies, E. K. Conformational Freedom in 3D Databases. 1. Techniques. J. Chem. Inf. Comput. Sci. 1990, 30, 312-316.
    • (1990) J. Chem. Inf. Comput. Sci. , vol.30 , pp. 312-316
    • Murrall, N.W.1    Davies, E.K.2
  • 29
    • 37049073393 scopus 로고
    • Hydrogen Bonding. Part 10. A Scale of Solute Hydrogen-bond Basicity using logK Values for Complexation in Tetrachloromethane
    • Abraham, M. H. Hydrogen Bonding. Part 10. A Scale of Solute Hydrogen-bond Basicity using logK Values for Complexation in Tetrachloromethane. J. Chem. Soc., Perkin Trans. II 1990, 521-529.
    • (1990) J. Chem. Soc., Perkin Trans. II , pp. 521-529
    • Abraham, M.H.1
  • 31
    • 0028195692 scopus 로고
    • Similarity Searching of Three-Dimensional Chemical Structures: Comparison of Fragment-Based Measures of Shape Similarity
    • Bath, P. A.; Poirrette, A. R.; Willett, P.; Allen, F. H. Similarity Searching of Three-Dimensional Chemical Structures: Comparison of Fragment-Based Measures of Shape Similarity. J. Chem. Inf. Comput. Sci. 1994, 34, 141-147.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 141-147
    • Bath, P.A.1    Poirrette, A.R.2    Willett, P.3    Allen, F.H.4
  • 32
    • 0027017305 scopus 로고
    • Fast and Efficient Method for 2D and 3D Molecular Shape Description
    • Bemis, G. W.; Kuntz, I. D. A. Fast and Efficient Method for 2D and 3D Molecular Shape Description. J. Comput-Aid. Mol. Des. 1992, 6, 607-628.
    • (1992) J. Comput-Aid. Mol. Des. , vol.6 , pp. 607-628
    • Bemis, G.W.1    Kuntz, I.D.A.2
  • 33
    • 0027357177 scopus 로고
    • New Method for Rapid Characterization of Molecular Shapes: Applications in Drug Design
    • Nilikantan, R.; Bauman, N.; Venkataraghavan, R. New Method for Rapid Characterization of Molecular Shapes: Applications in Drug Design. J. Chem. Inf. Comput. Sci. 1993, 33, 79-85.
    • (1993) J. Chem. Inf. Comput. Sci. , vol.33 , pp. 79-85
    • Nilikantan, R.1    Bauman, N.2    Venkataraghavan, R.3
  • 34
    • 0015680655 scopus 로고
    • Clustering Using a Similarity Measure Based on Shared Nearest Neighbors
    • Jarvis, R. 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, R.A.1    Patrick, E.A.2
  • 36
    • 0022620276 scopus 로고
    • A Comparison of Some Measures for the Determination of Intermolecular Structural Similarity
    • Willett, P.; Winterman, V. A Comparison of Some Measures for the Determination of Intermolecular Structural Similarity. Quant. Struct. Activ. Relat. 1986, 5, 18-25.
    • (1986) Quant. Struct. Activ. Relat. , vol.5 , pp. 18-25
    • Willett, P.1    Winterman, V.2
  • 37
    • 3743111267 scopus 로고    scopus 로고
    • Barnard Chemical Information, Ltd.: 46 Uppergate Road, Sheffield, S6 6BX UK. (+44)-114-233-3170, barnard@bci1.demon.co.uk
    • BCI Clustering Package, versions 2.5 & 3.0; Barnard Chemical Information, Ltd.: 46 Uppergate Road, Sheffield, S6 6BX UK. (+44)-114-233-3170, barnard@bci1.demon.co.uk.
    • BCI Clustering Package, Versions 2.5 & 3.0
  • 38
    • 3743096775 scopus 로고
    • Jarvis-Patrick
    • Barnard Chemical Information, Ltd.: Sheffield, UK
    • Barnard, J. M.; Downs, G. M. Jarvis-Patrick Clustering Documentation; Barnard Chemical Information, Ltd.: Sheffield, UK, 1995.
    • (1995) Clustering Documentation
    • Barnard, J.M.1    Downs, G.M.2
  • 40
    • 84944178665 scopus 로고
    • Hierarchical grouping to optimize an objective function
    • Ward, J. H. Hierarchical grouping to optimize an objective function. Journal of the American Statistical Association 1963, 58, 236-244.
    • (1963) Journal of the American Statistical Association , vol.58 , pp. 236-244
    • Ward, J.H.1
  • 41
    • 0004173623 scopus 로고
    • Efficient Algorithms for Divisive Hierarchical Clustering with Diameter Criterion
    • Guénoche, A.; Hansen, P.; Jaumard, B. Efficient Algorithms for Divisive Hierarchical Clustering with Diameter Criterion. J. Classif. 1991, 8, 5-30.
    • (1991) J. Classif. , vol.8 , pp. 5-30
    • Guénoche, A.1    Hansen, P.2    Jaumard, B.3
  • 42
    • 0027548454 scopus 로고
    • A Fast New Approach to Pharmacophore Mapping and its Application to Dopaminergic and Benzodiazepine Agonists
    • Martin, Y. C.; Bures, M. G.; Danaher, E. A.; DeLazzer, J.; Lico, I.; Pavlik, P. A. A Fast New Approach to Pharmacophore Mapping and its Application to Dopaminergic and Benzodiazepine Agonists. J. Comput-Aid. Mol. Des. 1993, 7, 83-102.
    • (1993) J. Comput-Aid. Mol. Des. , vol.7 , pp. 83-102
    • Martin, Y.C.1    Bures, M.G.2    Danaher, E.A.3    Delazzer, J.4    Lico, I.5    Pavlik, P.A.6
  • 43
    • 0028496956 scopus 로고
    • Similarity Searching and Clustering of Chemical Structure Databases Using Molecular Property Data
    • Downs, G. M.; Willett, P.; Fisanick, W. Similarity Searching and Clustering of Chemical Structure Databases Using Molecular Property Data. J. Chem. Inf. Comput. Sci. 1994, 34, 1094-1102.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1094-1102
    • Downs, G.M.1    Willett, P.2    Fisanick, W.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.