2.50
Hdl Handle:
http://hdl.handle.net/10547/294637
Title:
Similarity calculations using two-dimensional molecular representations
Authors:
Allen, B.C.P.; Grant, Guy H.; Richards, W. Graham
Abstract:
Molecular similarity calculations are important for rational drug design. Time constraints prevent these techniques being used on large data sets or on large molecules. By reducing the molecular representation to a two-dimensional form, the alignment of the molecules can be greatly speeded up. The accuracy of the resulting similarity values can be improved by using a neural network.
Citation:
Allen, B.C.P., Grant, G.H. and Richards, W.G. (2001) 'Similarity calculations using two-dimensional molecular representations', Journal of Chemical Information and Modeling, 41(2),pp.330-337.
Publisher:
American Chemical Society
Journal:
Journal of Chemical Information and Modeling
Issue Date:
2001
URI:
http://hdl.handle.net/10547/294637
DOI:
10.1021/ci0003956
Additional Links:
http://pubs.acs.org/cgi-bin/doilookup/?10.1021/ci0003956
Type:
Article
Language:
en
ISSN:
1549-9596
Appears in Collections:
Cell and Cryobiology Research Group

Full metadata record

DC FieldValue Language
dc.contributor.authorAllen, B.C.P.en_GB
dc.contributor.authorGrant, Guy H.en_GB
dc.contributor.authorRichards, W. Grahamen_GB
dc.date.accessioned2013-06-26T14:32:58Z-
dc.date.available2013-06-26T14:32:58Z-
dc.date.issued2001-
dc.identifier.citationAllen, B.C.P., Grant, G.H. and Richards, W.G. (2001) 'Similarity calculations using two-dimensional molecular representations', Journal of Chemical Information and Modeling, 41(2),pp.330-337.en_GB
dc.identifier.issn1549-9596-
dc.identifier.doi10.1021/ci0003956-
dc.identifier.urihttp://hdl.handle.net/10547/294637-
dc.description.abstractMolecular similarity calculations are important for rational drug design. Time constraints prevent these techniques being used on large data sets or on large molecules. By reducing the molecular representation to a two-dimensional form, the alignment of the molecules can be greatly speeded up. The accuracy of the resulting similarity values can be improved by using a neural network.en_GB
dc.language.isoenen
dc.publisherAmerican Chemical Societyen_GB
dc.relation.urlhttp://pubs.acs.org/cgi-bin/doilookup/?10.1021/ci0003956en_GB
dc.rightsArchived with thanks to Journal of Chemical Information and Modelingen_GB
dc.titleSimilarity calculations using two-dimensional molecular representationsen
dc.typeArticleen
dc.identifier.journalJournal of Chemical Information and Modelingen_GB
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