| Similarity searching using reduced graphs. | |
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MedLine Citation:
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PMID: 12653495 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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Reduced graphs provide summary representations of chemical structures. In this work, the effectiveness of reduced graphs for similarity searching is investigated. Different types of reduced graphs are introduced that aim to summarize features of structures that have the potential to form interactions with receptors while retaining the topology between the features. Similarity searches have been carried out across a variety of different activity classes. The effectiveness of the reduced graphs at retrieving compounds with the same activity as known target compounds is compared with searching using Daylight fingerprints. The reduced graphs are shown to be effective for similarity searching and to retrieve more diverse active compounds than those found using Daylight fingerprints; they thus represent a complementary similarity searching tool. |
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Authors:
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Valerie J Gillet; Peter Willett; John Bradshaw |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Journal of chemical information and computer sciences Volume: 43 ISSN: 0095-2338 ISO Abbreviation: J Chem Inf Comput Sci Publication Date: 2003 Mar-Apr |
Date Detail:
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Created Date: 2003-03-25 Completed Date: 2003-06-26 Revised Date: 2003-11-04 |
Medline Journal Info:
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Nlm Unique ID: 7505012 Medline TA: J Chem Inf Comput Sci Country: United States |
Other Details:
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Languages: eng Pagination: 338-45 Citation Subset: - |
Affiliation:
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Department of Information Studies and Krebs Institute for Biomolecular Research, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom. v.gillet@sheffield.ac.uk |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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