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J Chem Inf Comput Sci. 2002 Mar-Apr;42(2):305-16.

Heuristics for similarity searching of chemical graphs using a maximum common edge subgraph algorithm.

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  • 1Pfizer Global Research and Development, Ann Arbor Laboratories, Michigan 48105, USA.


Recently a method (RASCAL) for determining graph similarity using a maximum common edge subgraph algorithm has been proposed which has proven to be very efficient when used to calculate the relative similarity of chemical structures represented as graphs. This paper describes heuristics which simplify a RASCAL similarity calculation by taking advantage of certain properties specific to chemical graph representations of molecular structure. These heuristics are shown experimentally to increase the efficiency of the algorithm, especially at more distant values of chemical graph similarity.

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