Holliday, J.D., Willett, P. and Xiang, H. (2012) Interactions Between Weighting Scheme and Similarity Coefficient in similarity-based virtual screening. International Journal of Chemoinformatics and Chemical Engineering, 2 (2). pp. 28-41. ISSN 2155-4110
Abstract
Similarity searching is one of the most common methods for ligand-based virtual screening, and is normally carried out using the Tanimoto coefficient with binary fingerprints. However, a recent study has suggested that it may be less appropriate for use with weighted fingerprints in some circumstances. This paper compares the Tanimoto coefficient with other coefficients, and demonstrates that one of these, the cosine coefficient, exhibits a much greater degree of robustness in the face of variations in the nature of the fragment weighting scheme that is being used.
Metadata
Item Type: | Article |
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Authors/Creators: |
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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: | 09 Jan 2013 16:03 |
Last Modified: | 10 Sep 2013 15:23 |
Published Version: | http://www.igi-global.com/article/interactions-bet... |
Status: | Published |
Publisher: | IGI Global |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:74881 |