Table 6: Assessing expansion options.

The average rank of correlation metrics across all six datasets based on different truncations of the cumulant expansion (1–4), exponential average (EXP), and the first-order cumulant expansion and normal modes entropy (1 + NM), were compared. Estimates were based on a ligand RMSD filter of 3 Å and did not include an external entropy correction. Rankings were based on the highest value (neglecting error) among all external entropy and expansion options. The estimator with the highest correlation was given rank 1, and the estimators with the lower correlations were given ranks 2 through 6. In the case of a tie between two options, both were assigned the same rank.

	R	ρ	τ
1	3.17	3.00	3.00
2	1.50	2.33	2.33
3	2.00	2.33	2.33
4	3.67	3.17	2.67
EXP	2.83	2.17	1.83
1 + NM	3.67	3.83	3.50