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: | , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2008
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| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000300005 |
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| Sumario: | 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 |
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