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Table 1 Average number and percentage of actives in all datasets used for the benchmark

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

  MUVa DUDa ChEMBLa Mutated peptidesb Scrambled peptidesb
Average n.o. actives 30.0 ± 0.0 91.3 ± 80.5 100.0 ± 0.0 500.2 ± 0.7 56.0 ± 27.4
Average % actives 0.2 ± 0.0% 2.2 ± 0.4% 1.0 ± 0.0% 5.3 ± 0.0% 0.6 ± 0.2%
  1. aKnown actives used in the Riniker and Landrum [13] benchmark
  2. bBLAST analogs of a defined query generated for this study