Table 2. Scaffold Diversity of Phytochemicals in IMPPAT 2.0 and Comparison with Other Chemical Libraries^a.

chemical library	M	N	Nsing	N/M	Nsing/M	Nsing/N	AUC	P50
approved drugs	2097	1255	1012	0.6	0.48	0.81	0.69	17.93
TCM-Mesh	9417	3946	2626	0.42	0.28	0.67	0.75	11.02
NANPDB	4645	1762	1093	0.38	0.24	0.62	0.76	10.67
IMPPAT 2.0	15,226	5179	3338	0.34	0.22	0.64	0.79	6.58
NPATLAS	31,099	10,227	5947	0.33	0.19	0.58	0.79	8.35
COCONUT	385,926	109,024	65,963	0.28	0.17	0.61	0.82	4.82
CMAUP	43,987	11,105	6151	0.25	0.14	0.55	0.82	5.15
UNPD	215,585	44,281	22,514	0.21	0.1	0.51	0.85	3.39
SuperNatural II	308,998	62,125	30,453	0.2	0.1	0.49	0.85	3.61
PubChem	101,452,728	12,493,379	7,059,386	0.12	0.07	0.57	0.91	0.22

^aThe molecular scaffolds are computed at the graph/node/bond (G/N/B) level. Here, M is the number of molecules with scaffold, and this number is less than the library size as linear molecules with no ring system have no scaffolds. Further, N is the number of scaffolds, N_sing is the number of singleton scaffolds, AUC is the area under the curve, and P₅₀ is the percentage of scaffolds that account for 50% of the chemical library.