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Gardiner, E.J., Gillet, V.J., Haranczyk, M. et al. (5 more authors) (2009) Turbo similarity searching: effect of fingerprint and dataset on virtual-screening performance. Statistical Analysis and Data Mining, 2 (2). 103 - 114. ISSN 1932-1864
Abstract
Turbo similarity searching uses information about the nearest neighbors in a conventional chemical similarity search to increase the effectiveness of virtual screening with a data fusion approach being used to combine the nearest-neighbor information. A previous paper suggested that the approach was highly effective in operation; this paper further tests the approach using a range of different databases and of structural representations. Searches were carried out on three different databases of chemical structures, using seven different types of fingerprints, as well as molecular holograms, physicochemical properties, topological indices and reduced graphs. The results show that turbo similarity searching can indeed enhance retrieval but that this is normally achieved only if the similarity search that acts as its starting point has already achieved at least some reasonable level of search effectiveness. In other cases, a modified version of TSS that uses the nearest-neighbor information for approximate machine learning can be used effectively. Though useful for qualitative (active/inactive) predictions of biological activity, turbo similarity searching does not appear to exhibit any predictive power when quantitative property data is available.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2009 Wiley-Blackwell. This is an author produced version of a paper subsequently published in Statistical Analysis and Data Mining. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | chemical database; chemoinformatics; similar property principle; similarity searching; turbo similarity searching |
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: | Information Studies |
Date Deposited: | 21 Nov 2013 09:57 |
Last Modified: | 21 Nov 2013 09:57 |
Published Version: | http://dx.doi.org/10.1002/sam.10037 |
Status: | Published |
Publisher: | Wiley-Blackwell |
Identification Number: | 10.1002/sam.10037 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:76260 |
Available Versions of this Item
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Turbo similarity searching: effect of fingerprint and dataset on virtual-screening performance. (deposited 25 Aug 2009 14:45)
- Turbo similarity searching: effect of fingerprint and dataset on virtual-screening performance. (deposited 21 Nov 2013 09:57) [Currently Displayed]