Table 2.

Docking scores, average MM/GBSA scores, and anticancer therapeutic activity prediction values for top-scoring compounds in the ERCC1-XPF PPI binding sites 1, 2, and 3.

ERCC1-XPF
	2D Structure	Ligand ID	Library	Anticancer activity prediction	Docking score (kcal/mol)	Post-VSW MM/GBSA average score (kcal/mol)	Short MD (10 ns) MM/GBSA average score (kcal/mol)	STDEV (10 ns)	Long MD (100 ns) MM/GBSA average score (kcal/mol)	STDEV (100 ns)	Long MD (200 ns) MM/GBSA average score (kcal/mol)	STDEV (200 ns)
Site 1		ZC46-0199	CHEMDIV	0.63	−5.95	−51.73	−66.81	5.61	−59.20	4.97	−54.68	6.08
		F684-0404	CHEMDIV	0.56	−5.91	−41.52	−52.18	5.25	−46.06	5.13	−44.89	4.43
		F294-0607	CHEMDIV	0.56	−6.41	−36.94	−50.27	5.87	−42.25	15.21	−42.86	12.00
		F687-1384	CHEMDIV	0.56	−6.76	−41.39	−53.55	5.00	−34.51	16.45	−35.36	15.65
		CHEMBL3617209	CHEMBL	0.83	−4.33	−33.70	−31.11	5.05	−33.44	7.20	−33.10	7.47
Site 2		Z74543901	Enamine	0.60	−4.29	−22.93	−31.76	5.93	−44.54	6.70	−45.89	5.27
		CHEMBL3617209	CHEMBL	0.83	−3.86	−20.02	−22.58	7.57	−39.07	9.63	−39.17	7.44
		Z807707434	Enamine	0.71	−3.85	−38.43	−31.06	7.79	−30.71	5.17	−31.28	9.18
		0527-0155	CHEMDIV	0.72	−5.75	−37.63	−37.15	5.52	−25.80	11.15	−23.69	10.97
Site 3		V008-1978	CHEMDIV	0.64	−6.23	−60.16	−63.54	6.31	−61.69	8.73	−64.17	8.76
		AG-205/36628032	SPECS	0.65	−5.65	−48.58	−63.06	9.43	−58.71	7.56	−60.10	7.14
		AQ-405/42300197	SPECS	0.59	−5.59	−58.27	−63.27	8.40	−37.39	10.00	−43.40	12.62
		CHEMBL3617209	CHEMBL	0.83	−3.90	−18.75	−30.32	6.69	−41.68	9.19	−43.06	8.02