Uniform random search performed the worst of all search methods. It gave higher median energy differences and larger ranges in energy difference than BOA search across all sets of rotatable bonds (Fig. ). The distributions of the energy differences are very similar for BOA search, with both acquisition functions, EI and LCB. When constrained by a maximum number of energy evaluations, uniform random search suffers more in higher dimensions than BOA, and the median of the energy differences increases rapidly. On the other hand, the median of the energy differences in BOA search increases slowly and reaches approximately 9 kcal/mol for molecules with six rotatable bonds.