In order to compare all of the search algorithms fairly, we used the same number of iterations, K (i.e. number of conformers explored), for all of the stochastic search methods, i.e. uniform random search and BOA. We used K = 50 for molecules with three or fewer rotatable bonds, and K = 100 otherwise. Note that by the nature of the algorithm, BOA needs initial observations of the energy landscape in order to fit a Gaussian process. For each molecule, five observations were obtained by randomly sampling the conformational space at the beginning of the search. Hence only (K -5) conformers were evaluated after initial random sampling in BOA.