Similarity searching in the Organic reaction domain

Abstract An organic reaction searching system based on structural similarity has been developed for the Reaction Access System (REACCS). Although similarity searching in the molecular domain has been widely reported in the literature, we report the first application of these successful techniques to the organic reaction domain. Molecule and reaction similarity is determined by the degree of overlap of weighted fragment sets. Reaction similarity searching has applications in reaction classification, as a browsing tool and as a useful and simple alternative to substructure searching. Examples are provided.

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