Fast modeling of binding affinities by means of superposing significant interaction rules (SSIR) method
dc.contributor.author
dc.date.accessioned
2016-10-28T06:13:48Z
dc.date.available
2016-10-28T06:13:48Z
dc.date.issued
2016-06-01
dc.identifier.issn
1661-6596
dc.identifier.uri
dc.description.abstract
The Superposing Significant Interaction Rules (SSIR) method is described. It is a general combinatorial and symbolic procedure able to rank compounds belonging to combinatorial analogue series. The procedure generates structure-activity relationship (SAR) models and also serves as an inverse SAR tool. The method is fast and can deal with large databases. SSIR operates from statistical significances calculated from the available library of compounds and according to the previously attached molecular labels of interest or non-interest. The required symbolic codification allows dealing with almost any combinatorial data set, even in a confidential manner, if desired. The application example categorizes molecules as binding or non-binding, and consensus ranking SAR models are generated from training and two distinct cross-validation methods: leave-one-out and balanced leave-two-out (BL2O), the latter being suited for the treatment of binary properties
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
MDPI (Multidisciplinary Digital Publishing Institute)
dc.relation
AGAUR/2014-2016/2014 SGR-1202
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Reproducció digital del document publicat a: http://dx.doi.org/10.3390/ijms17060827
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© International Journal of Molecular Sciences, 2016, vol. 17, núm. 6, p. 827
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Articles publicats (D-Q)
dc.rights
Attribution 4.0 Spain
dc.rights.uri
dc.subject
dc.title
Fast modeling of binding affinities by means of superposing significant interaction rules (SSIR) method
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
Cap
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
025197