Figure . Schematic representation of the multi-eGO approach for ligand binding. Interatomic contact probabilities (𝑃 !" #$ ) from training simulations for the apo and holo states, including free ligands in the box, are reweighted, following Bayes, for prior models that represent a self-avoiding polymer for the protein and random rotations, translations and clashes of the ligands with the folded proteins (𝑃 !" %& ). The resulting model can be fine-tuned (𝜀 ' ) and then employed to efficiently perform multiple simulation techniques, including TI, MetaD, plain MD and concentration dependent simulations.