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| - Similarity Searching Using Reduced Graphs
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| Abstract
| - Reduced graphs provide summary representations of chemical structures. In this work, the effectiveness ofreduced graphs for similarity searching is investigated. Different types of reduced graphs are introducedthat aim to summarize features of structures that have the potential to form interactions with receptorswhile retaining the topology between the features. Similarity searches have been carried out across a varietyof different activity classes. The effectiveness of the reduced graphs at retrieving compounds with the sameactivity as known target compounds is compared with searching using Daylight fingerprints. The reducedgraphs are shown to be effective for similarity searching and to retrieve more diverse active compoundsthan those found using Daylight fingerprints; they thus represent a complementary similarity searching tool.
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