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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spelling	oai:scielo:S0717-970720080003000052008-10-23INTERNAL TEST SET (ITS) METHOD: A NEW CROSS-VALIDATION TECHNIQUE TO ASSESS THE PREDICTIVE CAPABILITY OF QSAR MODELS. APPLICATION TO A BENCHMARK SET OF STEROIDSBESALÚ,EMILIVERA,LEONEL benchmark steroids cross-validation predictions internal test set method statistical validation topological quantum similarity indexes 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, Topological Quantum Similarity índices and Múltiple Linear Regression models were consideredinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.53 n.3 20082008-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000300005en10.4067/S0717-97072008000300005
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	benchmark steroids cross-validation predictions internal test set method statistical validation topological quantum similarity indexes
spellingShingle	benchmark steroids cross-validation predictions internal test set method statistical validation topological quantum similarity indexes BESALÚ,EMILI VERA,LEONEL 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
description	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, Topological Quantum Similarity índices and Múltiple Linear Regression models were considered
author	BESALÚ,EMILI VERA,LEONEL
author_facet	BESALÚ,EMILI VERA,LEONEL
author_sort	BESALÚ,EMILI
title	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
title_short	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
title_full	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
title_fullStr	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
title_full_unstemmed	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
title_sort	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
publisher	Sociedad Chilena de Química
publishDate	2008
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000300005
work_keys_str_mv	AT besaluemili internaltestsetitsmethodanewcrossvalidationtechniquetoassessthepredictivecapabilityofqsarmodelsapplicationtoabenchmarksetofsteroids AT veraleonel internaltestsetitsmethodanewcrossvalidationtechniquetoassessthepredictivecapabilityofqsarmodelsapplicationtoabenchmarksetofsteroids
_version_	1718445389932134400

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

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