On finding nonisomorphic connected subgraphs and distinct molecular substructures

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 2, 2001, Pages 314-320

  Rücker, Gerta ^a   Rücker, Christoph ^a  

^a UNIVERSITY OF FREIBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0035272501     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000092b     Document Type: Article

References (8)

1. (a) Friedrich, J.; Ugi, I. Substructure Searching and Structure Property Locating by Means of Subgraph Generation. MATCH - Commun. Math. Comput. Chem. 1979, 6, 201-211.
2. (b) Friedrich, J.; Ugi, I. Substructure Retrieval and the Analysis of Structure-Activity Relations on the Basis of a Complete and Ordered Set of Fragments. J. Chem. Res. (S) 1980, 70.
3. (a) Klopman, G. Artificial Intelligence Approach to Structure-Activity Studies. Computer Automated Structure Evaluation of Biological Activity of Organic Molecules. J. Am. Chem. Soc. 1984, 106, 7315-7321.
4. (b) Klopman, G.; Balthasar, D. M.; Rosenkranz, H. S. Application of the Computer-Automated Structure Evaluation (CASE) Program to the Study of Structure-Biodegradation Relationships of Miscellaneous Chemicals. Environ. Toxicol. Chem. 1993, 12, 231-240.
5. (a) Ugi; I.; Bauer, J.; Bley, K.; Dengler, A.; Fontain, E.; Knauer, M., Lohberger, S. Computer-Assisted Bilateral Synthesis Design: A Status Report. J. Mol. Struct. (THEOCHEM) 1991, 230, 73-82.
6. (b) Ihlenfeldt, W.-D.; Gasteiger, J. Computer-Assisted Planning of Organic Syntheses: The Second Generation of Programs. Angew. Chem., Int. Ed. Engl. 1995, 34, 2613-2633.
7. Bone, R. G. A.; Villar, H. O. Exhaustive Enumeration of Molecular Substructures. J. Comput. Chem. 1997, 18, 86-107.
8. Rücker, G.; Rücker, C. On Using the Adjacency Matrix Power Method for Perception of Symmetry and for Isomorphism Testing of Highly Intricate Graphs. J. Chem. Inf. Comput. Sci. 1991, 31, 123-126.