We select the hyperparameter, C, for the weight of the CNNscore (the pose score output by gnina ) within the Open-ComBind score function in the same way as Paggi et al. . The same cross-docked top 100 poses for each ligand used for computing the similarity statistics are pooled and sorted according to their CNNscore. For each consecutive cluster of 100 poses, we calculate the average CNNscore and the negative log-likelihood of those 100 poses being a correct pose (i.e. ≤ 2 Å from the ground truth). A line is fit to the data and the slope is used as the weight for the CNNscore.