Guidance documents, European Procedures

A QSAR procedure tries to minimize the error of prediction, for example, in the form of the sum of squares between predicted and observed activities. The process of QSAR model development can be divided into three parts data preparation, data analysis, and model validation (O Fig. 37-1). Model validation should include establishment of model applicability domain (AD). Recently, the European Organization for Economic Co-operation and Development (OECD) developed a set of principles for the development and validation of QSAR models, which, in particular, requires appropriate measures of goodness-of-fit, robustness, and predictivity (Organisation 2008). The OECD guidance document especially emphasizes that QSAR models should be rigorously validated using external sets of compounds that were not used in the model development. 

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