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. Author manuscript; available in PMC: 2016 Mar 7.
Published in final edited form as: J Chem Inf Model. 2015 Sep 4;55(9):1953–1961. doi: 10.1021/acs.jcim.5b00241

Table 2.

Chemical-diversity analysis using molecular graphs.

Compound Set N [number] NG [molecular graphs] NG /N [diversity ratio] Ns [singleton graphs] Ns/N [singleton ratio]
NCI Diversity Set III 1560 652 0.42 475 0.31
HTVS-SP-XP-NN2/Antagonist 15 15 1.0 15 1.0
HTVS/Agonist 15 14 0.93 13 0.87
HTVS-SP-XP-NN1/Agonist 15 13 0.87 12 0.80

N = total number of compounds in the library, NG = number of molecular graphs in the library, NG/N = diversity ratio, Ns = number of singleton molecular graph scaffolds, Ns/N = singleton ratio.