The setup of the warm-started COSMO-CAMD framework for this case study is summarized in Table . In the Screening phase, we employ the same COSMO database as in the literature, which consists of 3640 molecules pre-selected for suitability as solvent molecule structures, considering factors such as molecular size. In the Fragmentation phase, we adjust the values of the three mentioned parameters N F in , S F and W F via a subsequent parameter study within this case study. The goal is to evaluate the impact of different resulting fragment 335 libraries and, consequently, determine the configuration for a more effective and reasonable fragment library. In the Design phase, we set the maximum number of generations to 50 with a population size of 40, resulting in a total of 2040 potential fragment-based molecular structures. To assess the performance of the genetic algorithm, each case is executed six times. Other specifications and assumptions are taken from Scheffczyk et al. To evaluate our method, we analyse the results of each case in three different aspects: efficiency, effectiveness, and robustness. For clarity, we define these three aspects as follows: