Algorithm graph-matching

Sussenguth, Edward H., Jr., "A Graph-Theoretic Algorithm for Matching Chemical Structures," Journal of Chemical Documentation, 5(1), 36-43 (1965). 

Graphs of query and test molecules can be compared by graph matching (subgraph detection) algorithms or systematic comparison of inter-feature distances. Two molecules are considered similar if their pharmacophores match for at least one predicted conformation. In order to explore conformational space and generate conformational ensembles, multiple compound conformations are typically generated by systematic conformational search (in increments) around rotatable bonds. 

Melnik S, Garcia-Molina H, Rahm E (2002) Similarity flooding A versatile graph matching algorithm and its application to schema matching. In ICDE. IEEE Computer Society, Washington,... 

Sussenguth EH Jr. A graph-theoretic algorithm for matching chemical structures. J Chem Doc 1965 5 36-43. 

Gardiner EJ, Artymiuk PJ, Willett P. Clique-detection algorithms for matching three-dimensional molecular structures. J Mol Graph Model 1997 15 245-253. 

In Part Two, a number of data mining methods were reported that extract relevant bioisosteric pairings from the hterature. The extraction of this information requires graph matching algorithms and fragmentation methods to identify potential bioisosteric substituents. 

E. H. Sussenguth, /. Chem. Doc., S, 36(196S). A Graph-Theoretic Algorithm for Matching Chemical Structures. 

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