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Table 2 Summary statistics for 3-D similarity over all biologically tested compounds.

From: PubChem3D: Biologically relevant 3-D similarity

      % Cumulative pair counta
  Mean (μ) Std. Dev.(σ) μ + σ μ + 2σ μ + σ μ + 2σ
STST-opt 0.54 0.10 0.64 0.74 85% 98%
CTST-opt 0.07 0.05 0.12 0.17 86% 96%
ComboTST-opt 0.62 0.13 0.75 0.88 87% 97%
STCT-opt 0.41 0.11 0.52 0.63 85% 97%
CTCT-opt 0.18 0.06 0.24 0.30 87% 96%
ComboTCT-opt 0.59 0.14 0.73 0.87 85% 96%
  1. Statistics of the similarity scores for 269,734,474,855 conformer pairs arising from all unique combinations of 734,486 CIDs tested in at least one bioassay archived in the PubChem BioAssay database. a% Cumulative count of the conformer pairs whose similarity scores are equal to or less than μ + σ or μ + 2σ.