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Maximum common subgraph isomorphism algorithms for the matching of chemical structures

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Abstract

The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chemoinformatics that involve the matching of 2D or 3D chemical structures. This paper provides a classification and a review of the many MCS algorithms, both exact and approximate, that have been described in the literature, and makes recommendations regarding their applicability to typical chemoinformatics tasks.

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  1. Pfizer Global Research and Development, Ann Arbor Laboratories, 2800 Plymouth Road, Ann Arbor, Michigan, 48105, USA

    John W. Raymond & Peter Willett

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  1. John W. Raymond
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Raymond, J.W., Willett, P. Maximum common subgraph isomorphism algorithms for the matching of chemical structures. J Comput Aided Mol Des 16, 521–533 (2002). https://doi.org/10.1023/A:1021271615909

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