{ "dc.contributor.author": "Besalú i Llorà, Emili" , "dc.contributor.author": "Pogliani, Lionello" , "dc.contributor.author": "Julián Ortiz, Jesús Vicente de" , "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 (versió paper)" , "dc.identifier.issn": "1334-417X (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/16947" , "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": "http://creativecommons.org/licenses/by/4.0/" , "dc.subject": "Química combinatòria" , "dc.subject": "Combinatorial chemistry" , "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": "https://doi.org/10.5562/cca3027" , "dc.identifier.idgrec": "027741" , "dc.type.peerreviewed": "peer-reviewed" }