Is your QSAR/QSPR descriptor real or trash?

dc.creatorKiralj, R
dc.creatorFerreira, MMC
dc.date2010
dc.dateNOV-DEC
dc.date2014-11-20T01:36:35Z
dc.date2015-11-26T16:02:29Z
dc.date2014-11-20T01:36:35Z
dc.date2015-11-26T16:02:29Z
dc.date.accessioned2018-03-28T22:51:55Z
dc.date.available2018-03-28T22:51:55Z
dc.identifierJournal Of Chemometrics. Wiley-blackwell, v. 24, n. 41984, n. 681, n. 693, 2010.
dc.identifier0886-9383
dc.identifierWOS:000286291500007
dc.identifier10.1002/cem.1331
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/60775
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/60775
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/60775
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1265076
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionThe sign change problem in quantitative structure-activity relationship (QSAR), quantitative structure-property relationship (QSPR) and related studies is the controversy related to the signs of correlation coefficients and regression coefficients of a descriptor in univariate and multivariate regressions, before and after the data split. Among 50 investigated regression models with 227 descriptors extracted from the literature, the sign change problem was shown to have a very high frequency, according to four new criteria proposed in this work for its assessment. The sign change problem can be substantially reduced and even eliminated for a given dataset by statistically based variable selection and by checking for the sign change problem before model validation and interpretation. Knowing the fundamentals of statistics related to the sign change problem, its identification and understanding aid in finding effective means to remedy regression models with this deficiency. Copyright (C) 2010 John Wiley & Sons, Ltd. Supporting information may be found in the online version of this article
dc.description24
dc.description41984
dc.descriptionSI
dc.description681
dc.description693
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.languageen
dc.publisherWiley-blackwell
dc.publisherMalden
dc.publisherEUA
dc.relationJournal Of Chemometrics
dc.relationJ. Chemometr.
dc.rightsfechado
dc.rightshttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dc.sourceWeb of Science
dc.subjectcorrelation
dc.subjectunivariate regression
dc.subjectmultivariate regression
dc.subjectdescriptors
dc.subjectQuantitative Structure-activity
dc.subjectRegression
dc.subjectQsar
dc.titleIs your QSAR/QSPR descriptor real or trash?
dc.typeArtículos de revistas


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