The previously tested FEgrow molecule building protocol was applied throughout. The ETKDG algorithm was used to generate 50 conformers, using a 0.5 Å root-mean-square similarity threshold. Any conformers with an atom closer than 1 Å to any atom in the protein was discarded. Energy minimisation was applied using a hybrid machine learning / molecular mechanics energy function in a mechanical embedding scheme. The ANI-2x potential was used for the ligand, in cases where all elements in the molecule are covered by the model, or the Open Force Field Sage 41 potential otherwise. The lowest energy conformer was retained for scoring.