TABLE 3.

MOE score of the P2Y₁₄ protein and naringin (kcal/mol).

Mode	Affinity (kcal/mol)	Dist from RMSD l.b	Best mode RMSD u.b
1	−9.4	0.000	0.000
2	−9.4	2.139	4.983
3	−8.8	1.585	4.703
4	−8.5	32.442	36.298
5	−8.3	31.725	36.355
6	−7.9	32.060	36.050
7	−7.8	29.070	34.847
8	−7.7	55.447	59.211
9	−7.7	28.053	33.501

The predicted binding affinity is in kcal/mol (energy). The RMSD values were calculated as related to the best mode and only used movable heavy atoms. Two variants of RMSD metrics are provided, RMSD l.b. (RMSD lower bound) and RMSD u.b. (RMSD upper bound), differing in how the atoms are matched in the distance calculation.