Figure shows the agreement between experiment and simulations (MUE = 0.45 kcal/mol, R 2 = 0.53), and the raw data is provided in Table . Here, we can see that even though we have only used information from a single crystal structure of 4 bound to the protease, the combination of structure building and optimisation with the FEgrow workflow and free energy calculations with SOMD allows the (retrospective) prioritisation of compounds, such as compounds 20 and 21 for synthesis and testing.