To evaluate the different initialization strategies, and assess the impact of each parameter on BO's performance, we used the following parameters as our baseline: a GPR model was used a surrogate model in combination with the MAP4 fingerprint (radius of 1 and 4096 bits), the TS kernel and the EI acquisition function. GA was used to sample and query the GPR model through the acquisition function for suggesting new peptide sequences with better pIC50s. The top-k batch strategy was used to constitute the peptide batches. The sequence-based homolog scanning strategy served as our reference throughout the study to generate the initial batch of peptides.