메뉴 건너뛰기




Volumn 41, Issue 1, 2001, Pages 134-146

Ties in Proximity and Clustering Compounds

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

EID: 0001289676     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000069q     Document Type: Article
Times cited : (56)

References (42)
  • 1
    • 33746132663 scopus 로고
    • Implementation of Non-Hierarchic 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 Non-Hierarchic 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
  • 3
    • 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
  • 4
    • 0028953765 scopus 로고
    • Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery
    • Martin, E. J.; Blaney, J. M.; 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    Spellmeyer, D.C.3    Wong, A.K.4    Moos, W.H.5
  • 5
    • 33751136693 scopus 로고
    • Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks
    • Sadowski, J.; Wagener, M.; Gasteiger, J. Assessing Similarity and Diversity of Combinatorial Libraries By Spatial Autocorrelation Functions and Neural Networks. Agnew. Chem., Int. Ed. Engl. 1995, 34 (23), 2674-2677.
    • (1995) Agnew. Chem., Int. Ed. Engl. , vol.34 , Issue.23 , pp. 2674-2677
    • Sadowski, J.1    Wagener, M.2    Gasteiger, J.3
  • 6
    • 0032600672 scopus 로고    scopus 로고
    • Beyond Mere Diversity: Tailoring Combinatorial Libraries for Drug Discovery
    • Martin, E. J.; Critchlow, R. E. Beyond Mere Diversity: Tailoring Combinatorial Libraries for Drug Discovery. J. Comb. Chem. 1999, 1, 32-45.
    • (1999) J. Comb. Chem. , vol.1 , pp. 32-45
    • Martin, E.J.1    Critchlow, R.E.2
  • 7
    • 0001375857 scopus 로고    scopus 로고
    • Combinatorial Chemistry and Molecular Diversity. An Overview
    • Warr, W. A. Combinatorial Chemistry and Molecular Diversity. An Overview. J. Chem. Inf. Comput. Sci. 1997, 37, 134-140.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 134-140
    • Warr, W.A.1
  • 8
    • 0001738878 scopus 로고    scopus 로고
    • Chemistry Space Metrics in Diversity Analysis, Library Design, and Compound Selection
    • Menard, P. R.; Mason, J. S.; Morize, I.; Bauerschmidt, S. Chemistry Space Metrics in Diversity Analysis, Library Design, and Compound Selection. J. Chem. Inf. Comput. Sci. 1998, 38, 1204-1213.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 1204-1213
    • Menard, P.R.1    Mason, J.S.2    Morize, I.3    Bauerschmidt, S.4
  • 9
    • 0002647926 scopus 로고    scopus 로고
    • Rapid Quantification of Molecular Diversity for Selective Database Acquisition
    • Turner, D. B.; Tyrell, S. M.; Willett, P. Rapid Quantification of Molecular Diversity for Selective Database Acquisition. J. Chem. Inf. Comput. Sci. 1997, 37, 18-22.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 18-22
    • Turner, D.B.1    Tyrell, S.M.2    Willett, P.3
  • 10
    • 0002960718 scopus 로고    scopus 로고
    • New Perspectives in Lead Generation ii: Evaluating Molecular Diversity
    • Ashton, M. J.; Jaye, M. C.; Mason, J. S. New Perspectives in Lead Generation ii: Evaluating Molecular Diversity. Drug Discovery Today 1996, 1, 71-78.
    • (1996) Drug Discovery Today , vol.1 , pp. 71-78
    • Ashton, M.J.1    Jaye, M.C.2    Mason, J.S.3
  • 13
    • 0032619115 scopus 로고    scopus 로고
    • Application of Nearest-Neighbor and Cluster Analyses in Pharmaceutical Lead Discovery
    • Stanton, D. T.; Morris, T. W.; Roychoudhury, S.; Parker, C. N. Application of Nearest-Neighbor and Cluster Analyses in Pharmaceutical Lead Discovery. J. Chem. Inf. Comput. Sci. 1998, 39, 21-27.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 21-27
    • Stanton, D.T.1    Morris, T.W.2    Roychoudhury, S.3    Parker, C.N.4
  • 14
    • 0000635548 scopus 로고    scopus 로고
    • Rational Screening Set Design and Compound Selection: Cascaded Clustering
    • Lewis, R. A.; Menard, P. R.; Mason, J. S. Rational Screening Set Design and Compound Selection: Cascaded Clustering. J. Chem. Inf. Comput. Sci. 1998, 38, 497-505.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 497-505
    • Lewis, R.A.1    Menard, P.R.2    Mason, J.S.3
  • 15
    • 33749842822 scopus 로고
    • Optimization of the Biological Activity of Combinatorial Compound Libraries by a Genetic Algorithm
    • Weber, L.; Wallbaum, S.; Broger, C.; Gubernator, K. Optimization Of The Biological Activity Of Combinatorial Compound Libraries By A Genetic Algorithm. Angew. Chem., Int. Ed. Engl. 1995, 34.
    • (1995) Angew. Chem., Int. Ed. Engl. , pp. 34
    • Weber, L.1    Wallbaum, S.2    Broger, C.3    Gubernator, K.4
  • 16
    • 0346155952 scopus 로고    scopus 로고
    • MDL Information Systems. Inc., San Leandro, CA
    • MDL Information Systems. Inc., San Leandro, CA. Home page: http://www.mdli.com/.
  • 17
    • 0348047468 scopus 로고    scopus 로고
    • Daylight Chemical Information Systems, Inc., Mission Viejo, CA
    • Daylight Chemical Information Systems, Inc., Mission Viejo, CA. Home page: http://www.daylight.com.
  • 18
    • 0347416842 scopus 로고    scopus 로고
    • Barnard Chemical Information Ltd. Sheffield, U.K.
    • Barnard Chemical Information Ltd. Sheffield, U.K. Home page: http://www.bci1.demon.co.uk/.
  • 19
    • 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
  • 20
    • 0000462999 scopus 로고    scopus 로고
    • Comparison of 2D Fingerprint Types and Hierarchy Level Selection Methods for Structural Grouping Using Wards Clustering
    • Wild, D. J.; Blankley, C. J. Comparison of 2D Fingerprint Types and Hierarchy Level Selection Methods for Structural Grouping Using Wards Clustering. J. Chem. Inf. Comput. Sci. 2000, 40, 155-162.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 155-162
    • Wild, D.J.1    Blankley, C.J.2
  • 21
    • 0033615007 scopus 로고    scopus 로고
    • The Hidden Component of Size in Two-Dimensional Fragment Descriptors: Side Effects on Sampling in Bioactive Libraries
    • Dixon, S. L.; Koehler, R. T. The Hidden Component of Size in Two-Dimensional Fragment Descriptors: Side Effects on Sampling in Bioactive Libraries. J. Med. Chem. 1999, 42, 2887-2900.
    • (1999) J. Med. Chem. , vol.42 , pp. 2887-2900
    • Dixon, S.L.1    Koehler, R.T.2
  • 22
    • 0001535816 scopus 로고    scopus 로고
    • Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients
    • Godden, J. W.; Xue L.; Bajorath, J. Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients. J. Chem. Inf. Comput. Sci. 2000, 40, 163-166.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 163-166
    • Godden, J.W.1    Xue, L.2    Bajorath, J.3
  • 23
    • 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
  • 24
    • 0004161991 scopus 로고    scopus 로고
    • Prentice Hall Advanced Reference Series: Englewood Cliffs, NJ
    • Jain, A. K.; Dubes, R. C. Algorithms for Clustering Data; Prentice Hall Advanced Reference Series: Englewood Cliffs, NJ, 1998.
    • (1998) Algorithms for Clustering Data
    • Jain, A.K.1    Dubes, R.C.2
  • 26
    • 0020451042 scopus 로고
    • Coefficients of Association and Similarity, Based on Binary (Presence-Absence) Data: An Evaluation
    • Hubalek, Z. Coefficients of Association and Similarity, Based on Binary (Presence-Absence) Data: An Evaluation. Biol. Rev. 1982, 57, 669-689.
    • (1982) Biol. Rev. , vol.57 , pp. 669-689
    • Hubalek, Z.1
  • 29
    • 0033193582 scopus 로고    scopus 로고
    • Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules
    • Xue, L.; Godden, J. W.; Bajorath, J. Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules. J. Chem. Inf. Comput. Sci. 1999, 39, 881-886.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 881-886
    • Xue, L.1    Godden, J.W.2    Bajorath, J.3
  • 30
    • 0346786388 scopus 로고    scopus 로고
    • 6 Schukinskaya ulitsa, Moscow 123182, Russia
    • AsInEx. Organic Chemical Catalog, 6 Schukinskaya ulitsa, Moscow 123182, Russia. AsInEx home page: http://www.asinex.com.
    • Organic Chemical Catalog
    • AsInEx1
  • 31
    • 0347416841 scopus 로고    scopus 로고
    • National Cancer Institute, Bethesda, MD
    • National Cancer Institute, Bethesda, MD. Home page: http://www.nci.nih.gov/.
  • 32
    • 0346155950 scopus 로고    scopus 로고
    • InterBioScreen Ltd., 121019 Moscow, Russia
    • InterBioScreen Ltd., 121019 Moscow, Russia. Home page: http://www.ibscreen.com.
  • 33
    • 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
  • 34
    • 0001027028 scopus 로고    scopus 로고
    • Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets
    • Matter, H.; Potter, T. Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets. J. Chem. Inf. Comput. Sci. 1999, 39, 1211-1225.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1211-1225
    • Matter, H.1    Potter, T.2
  • 35
    • 0348047467 scopus 로고    scopus 로고
    • A new multidomain clustering algorithm for lead discovery that exploits ties in proximities
    • Rational Approaches to Drug Design: Dusseldorf, Aug 27-Sept 1, Prous Scientific, in press
    • Nicolaou, C. A.; MacCuish, J. D.; Tamura, S. Y. A new multidomain clustering algorithm for lead discovery that exploits ties in proximities. In Rational Approaches to Drug Design: Proceedings of the 13th European Symposium on Quantitative Structure-Activity Relationships, Dusseldorf, Aug 27-Sept 1, 2000; Prous Scientific, in press.
    • (2000) Proceedings of the 13th European Symposium on Quantitative Structure-Activity Relationships
    • Nicolaou, C.A.1    MacCuish, J.D.2    Tamura, S.Y.3
  • 40
    • 0032284326 scopus 로고    scopus 로고
    • Fast Hierarchical Clustering and Other Applications of Dynamic Closest Pairs
    • ACM and SIAM
    • Eppstein, D. Fast Hierarchical Clustering and Other Applications of Dynamic Closest Pairs. In 9th ACM-SIAM Symosium on Discrete Algorithms; ACM and SIAM: 1998.
    • (1998) 9th ACM-SIAM Symosium on Discrete Algorithms
    • Eppstein, D.1
  • 41
    • 0020787001 scopus 로고
    • An Improved Algorithm for Hierarchical Clustering Using Strong Components
    • Tarjan, R. An Improved Algorithm for Hierarchical Clustering Using Strong Components. Inf. Process. Lett. (IPL) 1983, 17, 37-41.
    • (1983) Inf. Process. Lett. (IPL) , vol.17 , pp. 37-41
    • Tarjan, R.1
  • 42
    • 0015680655 scopus 로고
    • Clustering Using a Similarity Measure Based on Shared Near Neighbors
    • Jarvis, R. A.; Patrick, E. A. Clustering Using a Similarity Measure Based on Shared Near Neighbors. IEEE Trans. Comput. 1973, C-22 (11), 1025-1034.
    • (1973) IEEE Trans. Comput. , vol.C-22 , Issue.11 , pp. 1025-1034
    • Jarvis, R.A.1    Patrick, E.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.