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Superposing significant interaction rules (SSIR) method: a simple procedure for rapid ranking of congeneric compounds

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Superposing significant interaction rules (SSIR) method: a simple procedure for rapid ranking of congeneric compounds

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dc.contributor.author Besalú, Emili
dc.contributor.author Pogliani, Lionello
dc.contributor.author de Julián Ortiz, Jesús Vicente
dc.date.accessioned 2018-04-11T14:04:01Z
dc.date.available 2018-04-11T14:04:01Z
dc.date.issued 2017
dc.identifier.citation Besalú, Emili Pogliani, Lionello de Julián-Ortiz, Jesús Vicente 2017 Superposing significant interaction rules (SSIR) method: a simple procedure for rapid ranking of congeneric compounds Croatica Chemica Acta 89 4 481 492
dc.identifier.uri http://hdl.handle.net/10550/65589
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.language.iso eng
dc.relation.ispartof Croatica Chemica Acta, 2017, vol. 89, num. 4, p. 481-492
dc.subject Química
dc.title Superposing significant interaction rules (SSIR) method: a simple procedure for rapid ranking of congeneric compounds
dc.type journal article es_ES
dc.date.updated 2018-04-11T14:04:01Z
dc.identifier.doi 10.5562/cca3027
dc.identifier.idgrec 124556
dc.rights.accessRights open access es_ES

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