TABLE 1.

Binding free energy (kcal/mol) between the larlatinib/gilteritinib and ALK in both wild-type and double mutant states.

Energy items	Larlatinib-bound ALK		Gilteritinib-bound ALK
	Wild-type	I1171N-F1174I	Wild-type	I1171N-F1174I
ΔE ele	−13.98 ± 3.12	−10.98 ± 3.87	−15.07 ± 4.28	−16.27 ± 4.16
ΔE vdW	−47.77 ± 3.00	−41.79 ± 3.36	−50.36 ± 3.86	−50.40 ± 4.24
ΔGnonpolar	−5.71 ± 0.26	−5.27 ± 0.41	−6.38 ± 0.47	−6.21 ± 0.49
ΔGpolar	27.98 ± 2.75	26.24 ± 4.40	31.03 ± 3.66	34.77 ± 4.19
ΔGsol	22.27 ± 2.64	20.97 ± 4.14	24.65 ± 3.50	28.55 ± 4.02
ΔG binding	−39.47 ± 2.91	−31.80 ± 3.99	−39.21 ± 5.65	−37.14 ± 5.56