Internal test sets studies in a group of antimalarials

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Abstract

Topological indices have been applied to build QSAR models for a set of 20 antimalarial cyclic peroxy cetals. In order to evaluate the reliability of the proposed linear models leave-n-out and Internal Test Sets (ITS) approaches have been considered. The proposed procedure resulted in a robust and consensued prediction equation and here it is shown why it is superior to the employed standard cross-validation algorithms involving multilinear regression models. © 2006 by MDPI.

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De Julián-Ortiz, J. V., & Besalú, E. (2006). Internal test sets studies in a group of antimalarials. International Journal of Molecular Sciences, 7(10), 456–468. https://doi.org/10.3390/i8200456

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