Willett, P. (1999) Dissimilarity-based algorithms for selecting structurally diverse sets of compounds. Journal of Computational Biology, 6 (3-4). 447 - 457.
Abstract
This paper commences with a brief introduction to modern techniques for the computational analysis of molecular diversity and the design of combinatorial libraries. It then reviews dissimilarity-based algorithms for the selection of structurally diverse sets of compounds in chemical databases. Procedures are described for selecting a diverse subset of an entire database, and for selecting diverse combinatorial libraries using both reagent-based and product-based selection.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 1999 Mary Ann Liebert. This is an author produced version of a paper subsequently published in Journal of Computational Biology. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | combinatorial chemistry; dissimilarity-based compound selection; library design; molecular diversity; COMBINATORIAL LIBRARIES; MOLECULAR DIVERSITY; EXPERIMENTAL-DESIGN; CHEMICAL DATABASES; DESCRIPTORS; VALIDATION; DISCOVERY |
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: | Symplectic Sheffield |
Date Deposited: | 10 Feb 2014 15:43 |
Last Modified: | 15 Sep 2014 02:05 |
Published Version: | http://dx.doi.org/10.1089/106652799318382 |
Status: | Published |
Publisher: | Mary Ann Liebert |
Refereed: | Yes |
Identification Number: | 10.1089/106652799318382 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:77603 |