INTERNAL TEST SET (ITS) METHOD: A NEW CROSS-VALIDATION TECHNIQUE TO ASSESS THE PREDICTIVE CAPABILITY OF QSAR MODELS. APPLICATION TO A BENCHMARK SET OF STEROIDS

INTERNAL TEST SET (ITS) METHOD: A NEW CROSS-VALIDATION TECHNIQUE TO ASSESS THE PREDICTIVE CAPABILITY OF QSAR MODELS. APPLICATION TO A BENCHMARK SET OF STEROIDS

A new internal cross-validation method is presented for assessing the true predictive capability of QSAR models. The test is general and can be applied in many QSAR/QSPR approaches. In this work, the method is tested on a well-known benchmark set of steroids. In order to make the calculations, Topol...

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Autores principales: BESALÚ,EMILI, VERA,LEONEL
Lenguaje:English
Publicado: Sociedad Chilena de Química 2008
Materias:
benchmark steroids
cross-validation
predictions
internal test set method
statistical validation
topological quantum similarity indexes
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000300005
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