In the How to Use section now you can find the CAESAR videotutorial. It’s an useful guide to understand how to navigate in the step-structure of the software in order to obtain chemical prediction.
According to REACH, user should check if “the substance is included in the applicability domain of the model“, for a correct use of the (quantitative) structure-activity relationship (Q)SAR model. CAESAR 2.0 integrates a tool to assess the applicability domain (AD), through quantitative and visual ways. This free tool is based on:
- Chemiometric check,
- Fragments for outliers,
- Similarity index,
- Prediction Concordance with experimental values,
- Prediction Accuracy of the prediction,
- Uncertainty of the prediction.
Thus, the CAESAR’s tool is based not only on the chemical information, as the typical AD tools, but also on toxicity results. Furthermore, it uses not only a priori data (from the chemical structure), but also a posteriori ones, from the results of the models. This tool proved to discriminate cases where QSAR can be applied, and cases were there may be problems.