Internal Test Sets Studies in a Group of Antimalarials
Jesus Vicente de Julián‐Ortiz, Emili Besalú · International Journal of Molecular Sciences · 2006
Topological indices have been applied to build QSAR models for a set of 20 an-timalarial cyclic peroxy cetals. In order to evaluate the reliability of the proposed linearmodels leave-n-out and Internal Test Sets (ITS) approaches have been considered. The pro-posed procedure resulted in a robust and consensued prediction equation and here it isshown why it is superior to the employed standard cross-validation algorithms involvingmultilinear regression models.