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Willett, P. (2011) Similarity searching using 2D structural fingerprints. Methods in Molecular Biology, 672. 133 - 158. ISSN 1064-3745
Abstract
This chapter reviews the use of molecular fingerprints for chemical similarity searching. The fingerprints encode the presence of 2D substructural fragments in a molecule, and the similarity between a pair of molecules is a function of the number of fragments that they have in common. Although this provides a very simple way of estimating the degree of structural similarity between two molecules, it has been found to provide an effective and an efficient tool for searching large chemical databases. The review describes the historical development of similarity searching since it was first described in the mid-1980s, reviews the many different coefficients, representations, and weightings that can be combined to form a similarity measure, describes quantitative measures of the effectiveness of similarity searching, and concludes by looking at current developments based on the use of data fusion and machine learning techniques.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2010 Springer. This is an author produced version of a paper subsequently published in Methods in Molecular Biology. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Artificial Intelligence; Computational Biology; Computer Simulation; Databases, Factual; Humans; Informatics; Molecular Structure; Structure-Activity Relationship |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield) |
Depositing User: | Miss Anthea Tucker |
Date Deposited: | 21 Nov 2013 09:41 |
Last Modified: | 21 Nov 2013 09:41 |
Published Version: | http://dx.doi.org/10.1007/978-1-60761-839-3_5 |
Status: | Published |
Publisher: | Springer |
Identification Number: | 10.1007/978-1-60761-839-3_5 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:76258 |
Available Versions of this Item
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Similarity searching using 2D structural fingerprints. (deposited 01 Jun 2011 10:11)
- Similarity searching using 2D structural fingerprints. (deposited 21 Nov 2013 09:41) [Currently Displayed]