PubChem3D: conformer ensemble accuracy

Table 1 Summary statistics of overall conformer model 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

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.

ISSN: 1758-2946