Table 1.

Top 10 putative ligands for Nef interaction sites in the Nef:ABCA1 complexes. Ligands were selected after 30 ns MD simulations by the highest value of the overlap parameter from the full dataset of the predicted ligands.

Ligand name	Image	Overlap parameter of each interaction site after MD simulations of Nef – ligand complexes. I-IV – Nef sites.	Total overlap parameter of interaction sites with the ligand
AMS-55		I 2.0	3.87
		II 0.77
		III 1.0
		IV 0.1
FC-8052		I 1.25	3.84
		II 0.77
		III 1.22
		IV 0.60
AMS-188		I 1.58	3.76
		II 0.85
		III 1.33
		IV 0.0
AMS-123		I 1.67	3.6
		II 1.15
		III 0.78
		IV 0.0
AMS-191		I 1.08	3.24
		II 1.38
		III 0.78
		IV 0.0
AMS-201		I 1.0	3.07
		II 0.54
		III 1.33
		IV 0.2
ZINC03953858 (NSC13987)		I 0.75	1.70
		II 0.62
		III 0.33
		IV 0.0
ZINC05218086		I 0.25	1.38
		II 0.31
		III 0.22
		IV 0.60
ZINC04522761		I 0.5	1.29
		II 0.23
		III 0.56
		IV 0.0
ZINC03875800		I 0.58	1.26
		II 0.46
		III 0.22
		IV 0.0