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

• EMILI BESALÚ ^[2] ; LEONEL VERA ^[1]
  1. [1] Universidad Católica del Norte

     Universidad Católica del Norte

     Antofagasta, Chile

     
  2. [2] Universitat de Girona Campus de Montilivi Institute of Computational Chemistry
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 53, Nº. 3, 2008, págs. 1576-1580
• Idioma: inglés
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• Resumen

  • 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