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

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.