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Rudolf Kiralj and Márcia M. C. Ferreira Is your QSAR/QSPR descriptor real or trash? Journal of Chemometrics 24

Version of Record online: 21 OCT 2010 | DOI: 10.1002/cem.1331

This work studies the sign change problem of regression models in QSAR, QSPR and related studies, the controversy in the signs of correlation coefficients and regression coefficients of a descriptor in univariate and multivariate regressions, before and after the data split. Significant fraction of 50 investigated regression models with 227 descriptors from the literature incorporates the sign change problem. New criteria to reduce or event eliminate this problem are proposed in this work.

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