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Table 4 Nearest neighbor analysis of the human metabolome database

From: One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

HMBD subsetAllOH = 0OH = 11 < OH ≤ 4OH > 4
All96,45633,72110,66341,49310,579
JD (MAP4-1024) = 000000
JD (AP) = 016771335161118
JD (TT) = 068,62327,897578232,9092035
JD (MHFP6-1024) = 069,97228,502621533,3591996
JD (ECFP4-1024) = 070,32928,561624333,2942231
  1. Subsets of the Human Metabolome 4.0 Database according to the number of hydroxyl groups per molecule separating lipids (OH = 0, 1) from carbohydrate derivatives (OH > 4). For each subset (column), the number of molecules is indicated in total (All, line 2) and counting those with an indistinguishable nearest neighbor (Jaccard Distance JD = 0) according to the indicated fingerprint (line 3–7). Molecules were considered after removing stereochemical information