6533b856fe1ef96bd12b326e
RESEARCH PRODUCT
Internal Test Sets Studies in a Group of Antimalarials
J.v. De Julián-ortizEmili Besalúsubject
Internal test sets method; topological indices; linear models; QSAR; statistical validation.Quantitative structure–activity relationshipMultilinear mapInternal test sets methodLinear models (Statistics)CatalysisInorganic ChemistrySet (abstract data type)lcsh:ChemistryQSAR (Bioquímica)Order (group theory)Applied mathematicsPhysical and Theoretical ChemistryMolecular Biologylcsh:QH301-705.5SpectroscopyReliability (statistics)Mathematicsstatistical validation.Group (mathematics)QSAROrganic ChemistryLinear modelRegression analysisGeneral MedicineComputer Science Applicationslcsh:Biology (General)lcsh:QD1-999Models lineals (Estadística)topological indiceslinear modelsdescription
Topological indices have been applied to build QSAR models for a set of 20 an- timalarial cyclic peroxy cetals. In order to evalua te the reliability of the proposed linear models leave-n-out and Internal Test Sets (ITS) approaches have b een considered. The pro- posed procedure resulted in a robust and consensued prediction equation and here it is shown why it is superior to the employed standard c ross-validation algorithms involving multilinear regression models.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-10-31 | International Journal of Molecular Sciences |