SMARTpy computed VCAVITY and proxVCAVITY are found to correlate well to Chimera-computed descriptors (Figure ). A few interesting outliers are observed in these correlations (Figure , dashed line). These structures were visually assessed and found to have highly hindered pockets, resulting in only a single probe conformer fit. Such small probe ensembles are hypothesized to give disparate VCAVITY due to the significant dependence upon the exact probe conformation, which are fit into the pocket using a stochastic algorithm.