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Internal test sets studies in a group of antimalarials

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

MDPI (Multidisciplinary Digital Publishing Institute)

Autor: Julián Ortiz, Jesús Vicente de
Besalú i Llorà, Emili
Resum: 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
Accés al document: http://hdl.handle.net/2072/295746
Llenguatge: eng
Editor: MDPI (Multidisciplinary Digital Publishing Institute)
Drets: Tots els drets reservats. Reproduction is permitted for noncommercial purposes
Matèria: Models lineals (Estadística)
Linear models (Statistics)
QSAR (Bioquímica)
Títol: Internal test sets studies in a group of antimalarials
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

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