Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening.

Such reconstructions are of great value and benefit structure-based drug repositioning since they automatically enlarge the technique's scope and allow exploring the so far 'unexplored compounds' from a structural perspective. In general, the transfer of structural information is a promising technique that could be applied to any chemical library, to any compound that has no crystal structure available in PDB, and even to transfer any other feature that may be relevant for the drug discovery process and that due to data limitations is not yet fully available. In that sense, the results of this work document the full potential of structure-based screening even beyond PDB.