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Arif, S.M., Hert, J., Holliday, J.D. et al. (2 more authors) (2009) Enhancing the effectiveness of fingerprint-based virtual screening: use of turbo similarity searching and of fragment frequencies of occurrence. In: Kadirkamanathan, V., Sanguinetti, G., Girolami, M., Niranjan, M. and Noirel, J., (eds.) Pattern Recognition in Bioinformatics: Proceedings. 4th IAPR International Conference on Pattern Recognition, September 7-9, 2009, Sheffield, UK. , 404 - 414.
Abstract
Binary fingerprints encoding the presence of 2D fragment substructures in molecules are extensively used for similarity-based virtual screening in the agrochemical and pharmaceutical industries. This paper describes two techniques for enhancing the effectiveness of screening: the use of a second-level search based on the nearest neighbours of the initial reference structure; and the use of weighted fingerprints encoding the frequency of occurrence, rather than just the mere presence, of substructures. Experiments using several databases for which both structural and bioactivity data are available demonstrate the effectiveness of these two approaches.
Metadata
Item Type: | Proceedings Paper |
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Authors/Creators: |
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Editors: |
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Copyright, Publisher and Additional Information: | © 2009 Springer. This is an author produced version of a paper subsequently published in Pattern Recognition in Bioinformatics: Proceedings. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Chemoinformatics; Fingerprint; Fragment substructure; Similarity measure; Similarity searching; Turbo similarity searching; Virtual screening; Weighting scheme; SUBSTRUCTURAL ANALYSIS; MOLECULAR SIMILARITY; DATA FUSION; CHEMOINFORMATICS |
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 10:05 |
Last Modified: | 21 Nov 2013 10:05 |
Published Version: | http://dx.doi.org/10.1007/978-3-642-04031-3_35 |
Status: | Published |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:76261 |
Available Versions of this Item
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Enhancing the effectivenes of fingerprint-based virtual screening: use of turbo similarity searching and of fragment frequencies of occurrence. (deposited 25 Aug 2009 11:49)
- Enhancing the effectiveness of fingerprint-based virtual screening: use of turbo similarity searching and of fragment frequencies of occurrence. (deposited 21 Nov 2013 10:05) [Currently Displayed]