Table 2.

The predictive docking performance starting from the “start1” site

	Start RMSD, Å
Test case	Ligand	Interface	Hits 1	ZR2 Rank 2	ZRT Rank 2	T20 RMSD 3, Å
3HUJ	21.23	9.67	0	-	-	7.91
4EI5	8.95	3.43	7	6	1	2.21
4LHU	8.22	2.42	45	17	8	1.97
4MNG	13.9	5.06	6	235 (10)	107 (8)	3.22
4L4T4	5.77	2.63	38	1	1	1.07

¹Number of hit predictions among the 1000 models from TCRFlexDock.

²Rank of the first hit; for 4MNG, values in parentheses denote the ranks of the first “acceptable” prediction.

³Lowest interface root mean square distance from bound in the top 20 predictions, ranked by the ZRT scoring function.

⁴Only TCR α chain and MR1 were used to evaluate these predictions, as unbound and bound TCR β chains differ in sequence.