Fig. 3.

OAH/OAMe submissions ranked based on the original values of offset error metrics (white circles), which were computed from reported binding affinities without resampling or considering any uncertainty sources. The violin plot describes the shape of the sampling distribution for each set of predictions when bootstrapping 100,000 samples with replacement, and the vertical bar represents the mean of the distribution. The computational uncertainties are absent in Null1 model, MovTyp-1, MoveTyp-2 DFT/TPSS-n, DFT/TPSS-C and DLPNO-CCSD(T) predictions. Two null models are shown in red