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Figure 9 | Journal of Cheminformatics

Figure 9

From: PubChem3D: conformer ensemble accuracy

Figure 9

Average STST-optaccuracy as a function of the molecular size, flexibility, and RMSDcluster. The average conformer model shape-optimized shape-Tanimoto (STST-opt) accuracy of the 47,123 MMDB ligand conformer models to the corresponding experimental 3-D structure, before and after the conformer model clustering procedure, as a function of: (a) the non-hydrogen atom count, (b) the rotatable bond count, (c) the effective rotor count, and (d) the RMSD clustering threshold (RMSDcluster).

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