A line graph algorithm for clustering chemical structures based on common substructural cores

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Volumn , Issue 48, 2003, Pages 197-207

  Raymond, John W ^a   Willett, Peter ^b  

^a PFIZER INC   (United States)

^b UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; MATHEMATICAL COMPUTING; THEORETICAL STUDY;

EID: 0142169800     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (13)

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2. J. Raymond and P. Willett, Effectiveness of Graph-Based and Fingerprint-Based Similarity Measures for Virtual Screening of 2D Chemical Structure Databases, J. Comput.-Aided Mol. Des., in the press.
3. R. Diestel, Graph Theory, Springer-Verlag, (2000).
4. A. van Rooij and H. Wilf, The Interchange Graph of a Finite Graph, Acta Math. Hungar., 16 (1965), 263-269.
5. H. Bunke, On a Relation Between Graph Edit Distance and Maximum Common Subgraph, Patt. Recog. Lett., 18 (1997), 689-694.
6. G. Chartrand, F. Saba and H. Zou, Edge Rotation and Distance Between Graphs, Cas. Pest. Mat., 110 (1985), 87-91.
7. J. Raymond, E. Gardiner and P. Willett, Heuristics for Rapid Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm, J. Chem. Inf. Comput. Sci., 42 (2002), 305-316.
8. J. Raymond, E. Gardiner and P. Willett, RASCAL: Calculation of Graph Similarity Using Maximum Common Edge Subgraphs, Comput. J., in the press.
9. D.W. Matula, Graph Theoretic Techniques for Cluster Analysis Algorithms, in: Classification and Clustering, J. Van Ryzin, Ed., Academic Press (1977), 95-129.
10. D.J. Wild and C.J. Blankley, Comparison of 2D Fingerprint Types and Hierarchy Level Selection Methods for Structural Grouping Using Ward's Clustering, J. Chem. Inf. Comput. Sci., 40 (2000), 155-162.
11. M. Johnson, Relating Metrics, Lines and Variables Defined on Graphs to Problems in Medicinal Chemistry, in: Graph Theory and Its Applications to Algorithms and Computer Science, Y. Alavi, et al., Ed., J. Wiley & Sons (1985), 457-470.
12. E. Allburn, Graph Decomposition: Imposing Order on Chaos, Dr. Dobbs J., 16 (1991), 88,90-2,94-6,118-20,122,124.
13. G.W. Milligan, A Monte Carlo Study of Thirty Internal Criterion Measures for Cluster Analysis, Psychometrika, 46 (1980), 187-199.