Additional file 2 of Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening

Additional file 2. PDB test data set with original and reconstructed fingerprints: The file shows for each compound-target complex in the PDB test dataset: the complex UID (PDB:HETID:CHAIN:POS), the compound’s SMILES, the target’s UniProt ID, the MW of the compound, the origianl interactions fingerprint, the reconstructed interactions fingerprint, and the fragments used for the reconstruction (according to the defined thresholds in the pipeline).