Ashton, M., Barnard, J., Casset, F. et al. (6 more authors) (2003) Identification of diverse database subsets using property-based and fragment-based molecular descriptions. Quantitative Structure-Activity Relationships, 21 (6). pp. 598-604.
Abstract
This paper reports a comparison of calculated molecular properties and of 2D fragment bit-strings when used for the selection of structurally diverse subsets of a file of 44295 compounds. MaxMin dissimilarity-based selection and k-means cluster-based selection are used to select subsets containing between 1% and 20% of the file. Investigation of the numbers of bioactive molecules in the selected subsets suggest: that the MaxMin subsets are noticeably superior to the k-means subsets; that the property-based descriptors are marginally superior to the fragment-based descriptors; and that both approaches are noticeably superior to random selection.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2003 Wiley. This is an author produced version of a paper published in Quantitative Structure-Activity Relationships. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | diversity, molecular diversity analysis, structural diversity, subset selection |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield) The University of Sheffield > University of Sheffield Research Centres and Institutes > The Krebs Institute for Biomolecular Research (Sheffield) |
Depositing User: | Sherpa Assistant |
Date Deposited: | 11 Jan 2008 15:58 |
Last Modified: | 08 Feb 2013 16:55 |
Published Version: | http://dx.doi.org/10.1002/qsar.200290002 |
Status: | Published |
Publisher: | Wiley |
Refereed: | Yes |
Identification Number: | 10.1002/qsar.200290002 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:3570 |