The intermolecular interaction energies of the 161 small-molecule complexes generated by the EUDOC program and their mass-weighted root mean square deviations (mwRMSDs) relative to their corresponding crystal structures.

1Cambridge Structural Database code;
2Intermolecular interaction energy calculated by the EUDOC program;
3The van der Waals component of the intermolecular interaction energy;
4The electrostatic component of the intermolecular interaction energy;
5Structural water molecules were present in the multimeric host system.
6EUDOC identified one alternative binding mode that is energetically indistinguishable from the binding mode of the crystal structure.
7EUDOC identified three alternative binding modes that are energetically indistinguishable from the binding mode of the crystal structure.