Structural diversity of biologically interesting datasets: a scaffold analysis approach

Table 5 Databases used in this study

Datasets		Number of molecules	Clustered dataset	Reference
Drugs	DrugBank	1372	3788	[22]
	KEGG drugs	7057		[23]
Metabolites	HMDB	7888	6124, 2072*	[24]
	HumanCYC	984		[25]
	BiGG	730		[26]
Toxics	DSSTox	582	2166	[27]
	FDA Carcinogenicity	125		[28]
	ITER	514		[30]
	SuperToxic	1097		[31]
NPs	ZINC NP database	89425	61972	[32]
Leads	BioNET	42699	67983	[33]
	Maybridge	60550		[34]
NCI	NCI database	260071	161336	[39]
ChEMBL	ChEMBL dataset	600625	379827	[36]

*Metabolite dataset excluding lipids and large molecules (details in the Methods section).

ISSN: 1758-2946