We have selected and use several computational tools according to the Organization for Economic Cooperation and Development (OECD) document on the validation of QSAR models, which describes the guidelines for the acceptability of an estimation by in silico methods for regulatory use.
In particular, these tools:
- provide predictions for well-defined properties
- assess the prediction in terms of application domain
- provide models internally and externally validated
- provide tools to assess the robustness and reliability of the prediction
We usually employ a battery of models, implemented in both commercial and free software, which are based on different algorithms and approaches (both statistical and expert rule-based) in order to cover a wider structural domain and get greater confidence in the predictions.