Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs

Table 1 Statistics of features of BM scaffolds across different compound sets

Compound set	# mols	# scaffs	Scaff per mol	% mols with scaff	Rings per scaff [avg (SD)]	Arings per scaff [avg(SD)]	Hetrings per scaff [avg(SD)]
DrugBank	1419	874	0.62	92.9	3.54 (1.54)	0.59 (0.32)	0.50 (0.30)
Gut/Serum	516	95	0.18	65.12	2.42 (1.24)	0.41 (0.43)	0.62 (0.43)
Gut-noFL	664	122	0.18	52.41	2.4 (1.41)	0.32 (0.41)	0.55 (0.45)

For each compound set, the number of compounds (# mols), number of unique scaffolds (# scaff), number of unique scaffolds by molecule (scaff per mol), percentage of molecules with scaffold (% mols with scaff), average and standard deviation (SD) of the number of rings per unique scaffold {ring per scaff [avg (SD)]}, average and SD of the fraction of aromatic rings per unique scaffold {arings per scaff [avg (SD)]}, and average and SD of the fraction of heterocyclic rings per unique scaffold {hetrings per scaff [avg(SD)]}, are shown

ISSN: 1758-2946