Next, the selected receptor configurations were combined with BOV molecules to form the input geometries for the aISS code to determine the docking sites. This method has been successfully used to determine the explicitly solvated structures of peptides and macrocycles from the MPCONF196 dataset . After performing the docking procedure, hierarchical clustering based on root-mean-squared deviation (RMSD) and energetics was carried out to select non-redundant configurations, resulting in a total of 23, 838 molecular dimers (see more details for clustering in Fig. of the SI). From this subset, we have selected the most energy-favorable configuration per molecular dimer (ranked by the binding energy E int ) for further examination.