Comparative analyses of structural features and scaffold diversity for purchasable compound libraries

Table 3 Numbers of the duplicated and non-duplicated scaffolds at different levels of Scaffold Tree for the 12 standardized datasets

Level	ChemBridge	ChemDiv	ChemicalBlock	Enamine	LifeChemicals	Maybridge	Mcule	Specs	TCMCD	UORSY	VitasM	ZelinskyInstitute
Duplicated scaffolds
0	41,022	40,930	40,861	40,832	40,973	40,841	40,873	41,038	39,138	40,677	40,868	40,923
1	41,019	40,918	40,856	40,820	40,964	40,836	40,869	41,029	39,122	40,665	40,860	40,919
2	38,267	38,499	37,846	36,963	38,566	36,138	37,559	37,377	34,703	35,902	37,428	37,036
3	27,397	29,625	26,445	24,095	28,565	21,634	26,333	23,746	25,632	21,767	25,862	23,242
4	11,992	14,686	12,640	9315	12,968	7045	11,871	10,770	14,752	7922	12,2345	9984
5	2652	3307	3471	2039	2802	1301	2726	2933	6650	1594	3263	2683
6	363	342	552	317	272	212	419	415	1715	196	606	421
7	47	24	54	32	10	19	60	48	306	26	90	61
8	24	5	5	2	4	2	11	2	43	4	6	6
9	2		1			2	2	1	9		2	1
10			1			1			6		1
11									3
Non-duplicated scaffolds
0	594	716	871	571	467	713	801	822	1110	482	804	684
1	8997	7112	7789	11,283	6524	9406	10,992	8142	8083	10,632	8736	8504
2	26,560	20,385	20,145	29,034	20,080	22,645	28,041	21,155	14,158	26,941	22,236	22,384
3	24,810	24,129	19,642	22,850	22,258	18,434	24,178	18,086	14,822	20,433	20,848	18,597
4	11,604	13,948	11,114	9042	11,889	6623	11,542	9727	10,414	7808	11,301	9067
5	2606	3265	3293	1965	2731	1253	2673	2859	5723	1586	3103	2593
6	347	339	545	312	271	209	405	413	1587	194	585	416
7	31	23	54	32	9	19	60	48	298	26	90	61
8	24	5	5	2	4	2	11	2	43	4	6	6
9	2		1			2	2	1	9		2	1
10			1			1			6		1
11									3

ISSN: 1758-2946