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Table 1 Summary statistics of overall conformer model accuracy

From: PubChem3D: conformer ensemble accuracy

Accuracy measure Before clustering After clustering Difference
  μ σ μ σ μ σ
RMSD (Å) 0.39 0.24 0.57 0.36 0.18 0.12
ST ST-opt 0.95 0.06 0.91 0.09 −0.04 0.03
ComboT ST-opt 1.74 0.20 1.57 0.27 −0.16 0.09
CT CT-opt 0.85 0.13 0.75 0.17 −0.09 0.05
ComboT CT-opt 1.77 0.20 1.61 0.27 −0.15 0.09
  1. Overall average (μ) and standard deviation (σ) of the accuracy of the 47,123 MMDB ligand conformer models to the corresponding experimental 3-D structure before and after conformer sampling clustering.