Superposing Significant Interaction Rules (SSIR) method: A simple procedure for rapid ranking of congeneric compounds
dc.contributor.author
dc.date.accessioned
2019-09-10T10:36:04Z
dc.date.available
2019-09-10T10:36:04Z
dc.date.issued
2016-10-01
dc.identifier.issn
0011-1643
dc.identifier.uri
dc.description.abstract
The Superposing Significant Interaction Rules (SSIR) method is revised and implemented. The method is a simple combinatorial procedure, which deals with in situ generated rules among a dichotomized congeneric molecular family, selecting the most probabilistically relevant ones. The mere counting of the number of relevant rules attached to new compounds generates a molecular ranking useful for database filtering, refinement and prediction. The algorithm only needs for a symbolic molecular representation and this allows for mining the database in a confidential manner. Third parties will not know the real compounds that are on the way to be worked out. The procedure is tested for a complete series of substituted amino acids. Areas under the receiver operating characteristic (AU-ROC) are always greater than 0.9 for all the following tried protocols: Training, leave-one out, balanced leave-two-out and 5-fold cross validations and, finally, a stochastic series of calculations combined with a randomization test
dc.description.sponsorship
The author acknowledges the Generalitat
de Catalunya (Departament d'Innovació, Universitats i
Empresa) for the financial support given to the QTMEM
(Química teòrica i Modelatge i Enginyeria Molecular)
research group of the University of Girona (code 2014-SGR-
1202)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Croatian Chemical Society
dc.relation.isformatof
Reproducció digital del document publicat a: https://doi.org/10.5562/cca3027
dc.relation.ispartof
Croatica Chemica Acta, 2016, vol. 89, núm. 4, p. 481-492
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Attribution 4.0 International
dc.rights.uri
dc.subject
dc.title
Superposing Significant Interaction Rules (SSIR) method: A simple procedure for rapid ranking of congeneric compounds
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
027741
dc.type.peerreviewed
peer-reviewed
dc.identifier.eissn
1334-417X