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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

 MUVaDUDaChEMBLaMutated peptidesbScrambled peptidesb
Average n.o. actives30.0 ± 0.091.3 ± 80.5100.0 ± 0.0500.2 ± 0.756.0 ± 27.4
Average % actives0.2 ± 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