Fig 7.

Protein-small molecule conformational sampling requirements of the r·m·r·6 discriminatory function. The ‘near-native accuracy’ was defined as the best scoring decoy being within 0.5Å RMSD of the native conformation (due to uncertainty in experimentally determined atomic coordinates) or the best scoring decoy being closer to the native conformation than all other decoys, indicating that the score is becoming more favorable as the biomolecular complex is sampled closer to native. Sampling within 0.25Å RMSD of native allows the most accurate near-native decoy discrimination for the evaluated protein-small molecule test set.