Ítem
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Besalú i Llorà, Emili
Vera, Leonel |
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| 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 | |
| http://hdl.handle.net/2072/295287 | |
| eng | |
| Sociedad Chilena de Química | |
| Attribution-NonCommercial 3.0 Spain | |
| http://creativecommons.org/licenses/by-nc/3.0/es/ | |
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Química quàntica
Quantum chemistry QSAR (Bioquímica) QSAR (Biochemistry) |
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| 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 | |
| info:eu-repo/semantics/article | |
| Recercat |
