To ensure accuracy in our benchmarking study, we only considered peptides and concise structures, instead of peptide motifs or domains in larger proteins (Figure ). They can result in varying secondary structures even though they are identical sequences. We filtered our results to retain only the structures belonging to peptides representative of the study. We further ensured that our selected GRAMPA and PDBe sequences (belonging to the experimental structures) had a maximum difference in length of no more than five residues. As a result, we obtained 11,266 pairs of GRAMPA sequences and PDBe structures, with 1,475 GRAMPA sequences linked to 1,905 PDBe structures that belong to 1,015 PDBe sequences. We then calculated the Smith-Waterman distance between the GRAMPA and PDBe sequences, retaining only those with a minimum similarity of 70%. Our dataset consists of 3,158 pairs, with 787 unique GRAMPA sequences and 723 PDBe structures. Finally, we removed sequences longer than 50 residues (due to the limits of secondary structure prediction tools), reducing the number to 2,811 pairs, with 737 unique GRAMPA sequences, 435 PDBe structures and 320 PDBe sequences. We confirmed the usefulness of our filters by re-assessing the most prevalent biomolecules in our results, AMP families (Figure ).