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Volumn 37, Issue 6, 1997, Pages 1181-1188

OptiSim: An extended dissimilarity selection method for finding diverse representative subsets

Author keywords

And representative; Chi square; Clustering; Combinatorial chemistry; Compound selection; Dissimilarity selection; Diversity analysis; Molecular diversity

Indexed keywords


EID: 0000684663     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci970282v     Document Type: Article
Times cited : (147)

References (20)
  • 1
    • 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
  • 2
    • 85033172177 scopus 로고    scopus 로고
    • Registered trademark; patent pending
    • Registered trademark; patent pending.
  • 4
    • 0001526833 scopus 로고    scopus 로고
    • Definitions of "dissimilarity" for dissimilarity-based compound selection
    • Holliday, J. D.; Willett, P. Definitions of "dissimilarity" for dissimilarity-based compound selection. J. Biomol. Screening 1996, 1, 145-151.
    • (1996) J. Biomol. Screening , vol.1 , pp. 145-151
    • Holliday, J.D.1    Willett, P.2
  • 6
    • 5244301587 scopus 로고
    • Experimental design in the Development of biologically active compounds
    • See, for example: Brannigan, L. H.; Duewer, D. L. Experimental design in the Development of biologically active compounds. Pharmacochem. Libr. 1991, 16, 553-556.
    • (1991) Pharmacochem. Libr. , vol.16 , pp. 553-556
    • Brannigan, L.H.1    Duewer, D.L.2
  • 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
    • 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, 3049-3059.
    • (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
  • 9
    • 0020848951 scopus 로고
    • A survey of recent advances in hierarchical clustering algorithms
    • Murtagh, F. A survey of recent advances in hierarchical clustering algorithms. Comput. J. 1983, 26, 354-359.
    • (1983) Comput. J. , vol.26 , pp. 354-359
    • Murtagh, F.1
  • 10
    • 0029610459 scopus 로고    scopus 로고
    • A fast algorithm for selecting sets of dissimilar molecules from large chemical databases
    • Holliday, J. D.; Ranade, S. S.; Willett, P. A fast algorithm for selecting sets of dissimilar molecules from large chemical databases. Quant. Structure-Activity Rel. 1996, 14, 501-506.
    • (1996) Quant. Structure-Activity Rel. , vol.14 , pp. 501-506
    • Holliday, J.D.1    Ranade, S.S.2    Willett, P.3
  • 11
    • 0003126317 scopus 로고
    • A general theory of classificatory sorting startegies. I. Hierarchical systems
    • Lance, G. N.; Williams, W. T. A. A general theory of classificatory sorting startegies. I. Hierarchical systems. Comput. J. 1967, 9, 373-380.
    • (1967) Comput. J. , vol.9 , pp. 373-380
    • Lance, G.N.1    Williams, W.T.A.2
  • 12
    • 85033161283 scopus 로고    scopus 로고
    • Legion, SYBYL, UNITY, and Selector are available from Tripos, Inc., 1699 S. Hanley Road, St. Louis, MO 63144
    • Legion, SYBYL, UNITY, and Selector are available from Tripos, Inc., 1699 S. Hanley Road, St. Louis, MO 63144.
  • 13
    • 0000241046 scopus 로고
    • Measures of similarity, dissimilarity, and distance
    • Kotz, S., Johnson, N. L., Eds.; John Wiley & Sons: New York
    • Gower, J. C. Measures of similarity, dissimilarity, and distance. In Encyclopedia of Statistical Sciences; Kotz, S., Johnson, N. L., Eds.; John Wiley & Sons: New York, 1985; Vol. 5, pp 397-405.
    • (1985) Encyclopedia of Statistical Sciences , vol.5 , pp. 397-405
    • Gower, J.C.1
  • 14
    • 0001136343 scopus 로고    scopus 로고
    • Four association coefficients for relating molecular similarity measures
    • Cheng, C.; Maggiora, G.; Lajiness, M.; Johnson, M. Four association coefficients for relating molecular similarity measures. J. Chem. Inf. Comput. Sci. 1996, 36, 909-915.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 909-915
    • Cheng, C.1    Maggiora, G.2    Lajiness, M.3    Johnson, M.4
  • 16
    • 0029742341 scopus 로고    scopus 로고
    • Bioisosterism as a molecular diversity descriptor: Steric fields of single topomeric conformers
    • Cramer, R. D.; Clark, R. D.; Patterson, D. E.; Ferguson, A. M. Bioisosterism as a molecular diversity descriptor: steric fields of single topomeric conformers. J. Med. Chem. 1996, 39, 3060-3069.
    • (1996) J. Med. Chem. , vol.39 , pp. 3060-3069
    • Cramer, R.D.1    Clark, R.D.2    Patterson, D.E.3    Ferguson, A.M.4
  • 18
    • 0028826055 scopus 로고
    • Comparative evaluation of the predictive power of calculation procedures for molecular lipophilicity
    • Mannhold, R.; Rekker, R. E.; Sonntag, C.; ter Laak, A. M.; Dross, K.; Polymeropoulos, E. E. Comparative evaluation of the predictive power of calculation procedures for molecular lipophilicity. J. Pharm. Sci. 1995, 84, 1410-1419.
    • (1995) J. Pharm. Sci. , vol.84 , pp. 1410-1419
    • Mannhold, R.1    Rekker, R.E.2    Sonntag, C.3    Ter Laak, A.M.4    Dross, K.5    Polymeropoulos, E.E.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.