Birchall, K. and Gillet, V.J. (2011) Reduced graphs and their applications in chemoinformatics. In: Bajorath, J., (ed.) Chemoinformatics and Computational Chemical Biology. Methods in Molecular Biology, 672 . Humana Press , 197 - 212.
Abstract
Reduced graphs provide summary representations of chemical structures by collapsing groups of connected atoms into single nodes while preserving the topology of the original structures. This chapter reviews the extensive work that has been carried out on reduced graphs at The University of Sheffield and includes discussion of their application to the representation and search of Markush structures in patents, the varied approaches that have been implemented for similarity searching, their use in cluster representation, the different ways in which they have been applied to extract structure-activity relationships and their use in encoding bioisosteres.
Metadata
Item Type: | Book Section |
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Authors/Creators: |
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Editors: |
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Copyright, Publisher and Additional Information: | © 2011 Springer Science+Business Media, LLC. This is an author produced version of a paper subsequently published in Chemoinformatics and Computational Chemical Biology. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Cluster Analysis; Computer Graphics; Computer Simulation; Informatics; Ligands; Mathematics; Molecular Structure; Patents as Topic; Structure-Activity Relationship |
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: | 22 Apr 2014 15:45 |
Last Modified: | 18 Dec 2018 09:03 |
Published Version: | http://dx.doi.org/10.1007/978-1-60761-839-3_8 |
Status: | Published |
Publisher: | Humana Press |
Series Name: | Methods in Molecular Biology |
Refereed: | Yes |
Identification Number: | 10.1007/978-1-60761-839-3_8 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:78616 |