Hert, J., Willett, P., Wilton, D.J. et al. (4 more authors) (2004) Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures. Organic & Biomolecular Chemistry, 2 (22). 3256 - 3266. ISSN 1477-0520
Abstract
This paper reports a detailed comparison of a range of different types of 2D fingerprints when used for similarity-based virtual screening with multiple reference structures. Experiments with the MDL Drug Data Report database demonstrate the effectiveness of fingerprints that encode circular substructure descriptors generated using the Morgan algorithm. These fingerprints are notably more effective than fingerprints based on a fragment dictionary, on hashing and on topological pharmacophores. The combination of these fingerprints with data fusion based on similarity scores provides both an effective and an efficient approach to virtual screening in lead-discovery programmes.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2004 Royal Chemistry Society. This is an author produced version of a paper subsequently published in Organic & Biomolecular Chemistry. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Social Sciences (Sheffield) > Department of Geography (Sheffield) The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 10 Feb 2014 16:26 |
Last Modified: | 14 Feb 2014 11:40 |
Published Version: | http://dx.doi.org/10.1039/b409865j |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Refereed: | Yes |
Identification Number: | 10.1039/b409865j |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:77602 |