Table 3.

Average FragBag distances in datasets of varying structural similarity

Dataset	Histogram intersection distance*	Euclidean (L2 norm) distance*	Cosine distance*
Within NMR ensemble (rmsd ≤ 4 Å)	0.25 ± 0.13	5.46 ± 2.46	0.17 ± 0.13
Within NMR ensemble	0.29 ± 0.15	5.96 ± 2.66	0.20 ± 0.16
Same CATH classification	0.52 ± 0.11	17.32 ± 8.33	0.34 ± 0.19
Same CAT classification	0.54 ± 0.11	21.14 ± 8.95	0.35 ± 0.19
Same CA classification	0.56 ± 0.15	23.75 ± 15.72	0.39 ± 0.24
Same C classification	0.56 ± 0.14	26.73 ± 16.34	0.46 ± 0.24
Different C classification	0.68 ± 0.18	30.56 ± 20.83	0.65 ± 0.27

^*Using the library of 400 fragments of length 11.