Internal Test Sets (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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Título:	Internal Test Sets (ITS) Method: a new cross-validation technique to assess the predictive capability of QSAR models. Application to a benchmark set of steroids
Autor/a:	Besalú i Llorà, Emili; Vera, Leonel
Abstract:	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 Indices and Multiple Linear Regression models were considered
Materia(s):	-Química quàntica -Quantum chemistry -QSAR (Bioquímica) -QSAR (Biochemistry)
Derechos:	Attribution-NonCommercial 3.0 Spain http://creativecommons.org/licenses/by-nc/3.0/es/
Tipo de documento:	Artículo Artículo - Versión publicada
Editor:	Sociedad Chilena de Química
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Besalú i Llorà, Emili; Mestres i López, Jordi; Vilardell i Coderch, Pere; Casamitjana, Xavier

Carbó-Dorca, Ramon; Besalú i Llorà, Emili; Lobato, Miquel

Besalú i Llorà, Emili; Carbó-Dorca, Ramon

Besalú i Llorà, Emili; Carbó-Dorca, Ramon

Besalú i Llorà, Emili; Lobato, Miquel; Carbó-Dorca, Ramon

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