Fig. 1From: Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pocketsCorrelation between the radii of gyration calculated using a single and multiple ligand conformations. For each ligand from the PDB-bench dataset, we calculated the radius of gyration (R g) for a single low-energy conformation as well as the average R g±standard deviation for a set of 100 random rotamers. The regression line is shown in blackBack to article page