We used a slightly modified version of the smina docking software with the vina scoring function to generate binding poses for the receptor-compound pairs with command line parameters --exhaustiveness 384 --energy_range 99999 --num_modes 64 --mc_steps 3 --minimize_iters 40 --accurate_line --approximation linear --autobox_add 2.0 --seed 42. Our modification introduces the additional parameter mc_steps which is used to tune the number of steps in the Monte Carlo search. For each receptor-compound pair we generated up to 64 poses with the default 1Å minimum difference between poses. We labeled poses within 2.5Å of the native pose a 'hit', and those greater than 4Å a 'miss'. Poses in between were discarded from the training set but retained in the testing sets.