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, Leonel R. Vera · Journal of the Chilean Chemical Society · 2008
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.