Integration of QsarDB models into the OECD QSAR Toolbox
Recently we have been asked whether the models stored in the repository are compatible with the OECD QSAR Toolbox. Some of them are, and this feature has been available and tested since 2018. Unfortunately, feature has been unannounced and not well known. To improve the documentation, we made a short tutorial for the integration of models from QsarDB to the OECD QSAR Toolbox.
Please note that this works only for those models for which description calculation from a molecular structure is activated. In addition, the OECD QSAR ToolBox expects that the output of the model is a numerical value. Consequently, it is not possible to use classification models that have textual output (for example, active or inactive).