The overall average effect on F1 score as the RMS threshold and maximum number of conformers in a generated ensemble are varied is shown in Figure . For smaller ensembles (e.g. < 10 conformers), using lower energy poses filtered by RMSD provides the best average performance. For moderately sized ensembles, a larger RMS threshold reduces performance. Larger RMS thresholds result in significantly smaller ensembles (e.g., filtering at a 2 Å threshold results in a reduction from 250 conformers to an average of only 6