Each BO run is initiated by applying either a sequence-based or structure-based strategy applied to a single lead peptide, generating an initial batch of peptides. The predicted experimental pIC50 (abbreviated to pIC50 from now on) are then retrieved using MHC class I SMM PMBEC PSSMs, emulating the Make and Test part of a closed-loop DMT system. The peptide sequences and their associated pIC50s are then fed to the surrogate model(s), and a new batch of peptides is generated, starting the DMT optimization process. A total of 5 DMT cycles is carried out. For a more thorough performance evaluation, multiple independent BO runs are conducted for each peptide lead. Additionally, we compared each BO run's results to a random search.