Fig. 1

Architecture of eTOX ALLIES. \(\Delta G_{bind}\) prediction or calibration (training) of a new model is initiated by submitting a dataset of compounds through the API. For each query or training compound, evaluation of ligand–protein interaction energies is requested using model-specific settings. The job manager takes care of the steps required to obtain interaction energies for each compound and to expose them to the API when completed. Interaction energies are subsequently used for model calibration or prediction, and as part of the evaluation of the reliability index for predictions