Figure 12
Average ComboTCT-optaccuracy as a function of the molecular size, flexibility, and RMSDcluster. The average conformer model color-optimized combo-Tanimoto (ComboTCT-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).