Table 1. Scaffold Diversity Analysis of MIC and IC₅₀ Datasets^a.

	dataset (N)	Murcko scaffolds (Ns)	singleton Murcko scaffolds (Nss)	skeleton scaffolds (Nsc)	Nsc/N	Ns/N	Nss/N	Nss/Ns
MIC value dataset	956	345	218	183	0.19	0.36	0.23	0.63
IC50 value dataset	336	117	78	68	0.20	0.35	0.23	0.66

^aN_sc/N represents the ratio of Skeleton scaffolds (N_sc) to that of MIC or IC₅₀ dataset (N); N_s/N shows the ratio of Murcko scaffolds (N_s) and MIC or IC₅₀ dataset (N); (N_ss/N) shows the ratio of singleton Murcko scaffolds and molecules in MIC or IC₅₀ dataset (N); and (N_ss/N_s) represents the proportion of singleton Murcko scaffolds (N_ss) to Murcko scaffolds (N_s)