Table 3.

Trajectory cluster analysis – DrugBank Compounds

Compound ID	Cluster no.	Cluster size	MMGBSA_dG_Bind (kcal/mol)
DB00358	1	57	−16.44
	2	43	−29.32
DB04824	1	64	−40.28
	2	60	−31.63
	3	53	−17.93
	4	24	−21.77
DB09219	1	157	−31.94
	2	44	−31.78
DB12301	1	109	−24.20
	2	39	−10.41
	3	31	−19.04
	4	22	−20.15