Rapid quantification of molecular diversity for selective database acquisition

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 1, 1997, Pages 18-22

  Turner, David B ^a   Tyrrell, Simon M ^a   Willett, Peter ^a  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002647926     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960463h     Document Type: Article

References (17)

1. Ash, J. E.; Warr, W. A.; Willett, P. Chemical Information Systems; Ellis Horwood: Chichester, 1991.
2. 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.
3. Shemetulskis, N. E.; Dunbar. J. B.; Dunbar, B. W.; Moreland, D. W.; Humblet, C. Enhancing the Diversity of a Corporate Database Using Chemical Database Clustering and Analysis. J. Comput.-Aid. Mol. Design 1995, 9, 407-416.
4. Boyd, S. M.; Beverley, M.; Norskov, L.; Hubbard. R. E. Characterising the Geometric Diversity of Functional Groups in Chemical Databases. J. Comput.-Aid. Mol. Design 1995, 9, 417-424.
5. 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.
6. Martin, Y. C.; Brown, R. D.; Bures, M. G. In Combinatorial Chemistry and Molecular Diversity in Drug Design; Gordon, E. M., Kerwin, J. F., Eds.; (in press).
7. 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.
8. Downs, G. M.; Willett, P. Similarity Searching in Databases of Chemical Structures. Rev. Comput. Chem. 1995, 7, 1-66.
9. Nilakantan, R.; Bauman, N.; Venkataraghavan, R. A New Method for Rapid Characterisation of Molecular Shape: Applications in Drug Design. J. Chem. Inf. Comput. Sci. 1993, 33, 79-85.
10. Willett, P. Similarity and Clustering in Chemical Information Systems; Research Studies Press: Letchworth, 1987.
11. Basak, S. C; Magnuson, V. R.; Regal, R. R. Determining Structural Similarity of Chemicals Using Graph-Theoretic Indices. Discrete App. Math. 1988, 19, 17-44.
12. Basak, S. C.; Grunwald, G. D. Tolerance Space and Molecular Similarity. SAR QSAR Environ. Res. 1995, 3, 265-277.
13. 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.
14. Kearsley, S. K.; Sallamack, S.; Fluder, E. M.; Andose, J. D.: Mosley, R. T.; Sheridan, R. P. Chemical Similarity Using Physicochemical Property Descriptors. J. Chem. Inf. Compul. Sci. 1996, 36, 118-127.
15. Voorhees, E. M. Implementing Agglomerative Hierarchic Clustering Algorithms for Use in Document Retrieval. Inf. Proc. Manag. 1986, 22, 465-476.
16. Holliday, J. D., Ranade, S. S.; Willett, P. A Fast Algorithm for Selecting Sets of Dissimilar Structures from Large Chemical Databases. Quant. Struct.-Act. Relat. 1996, 14, 501-506.
17. Hu, C.-Y.; Xu, L. On Highly Discriminating Molecular Topological Index. J. Chem. Inf. Comput. Sci. 1996, 36, 82-90.