Table 2 Correlation between compound ranks from structure-based virtual screening. Vina and rDock were employed to screen a library of FDA-approved drugs against target sites in the TOUGH-M1 dataset. Average Spearman’s ρ rank correlation coefficient ±standard deviation values are reported. Positive and Negative sets correspond to pairs of TOUGH-M1 proteins binding similar and dissimilar molecules, respectively. For comparison, we include Spearman’s ρ between binding affinities calculated against each target by ligand docking algorithms, and the molecular weight and random numbers assigned to screening compounds

From: Comparative assessment of strategies to identify similar ligand-binding pockets in proteins