The CANDIY uses a generalized statistical potential function derived from the Cambridge Structural Database (CSD) . This scoring function is applicable to a variety of chemical environments including small molecules, proteins, RNA complexes, metal ions, cofactors, water molecules, etc. The score of a given molecular pose is calculated as the sum of all pair-wise interactions occurring between the small molecule and the biomolecule of interest within a cutoff of 15 angstroms. The interaction between two atoms with distance r is defined by the ratio of a functional term by a reference term, given in Eq (1).