Table 1.

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

ERCC1
	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		K786-1161	CHEMDIV	0.74	−6.26	−61.71	−73.77	9.36	−80.21	10.03	−92.09	14.94
		Z2482664935	Enamine	0.77	−7.01	−68.83	−76.40	6.96	−78.12	6.51	−81.05	7.58
		ZC46-0211	CHEMDIV	0.62	−6.65	−62.82	−73.10	6.46	−67.69	9.85	−69.30	9.55
		CHEMBL3617209	CHEMBL	0.83	−2.97	−31.33	−29.34	7.92	−41.86	5.69	−40.08	6.00
Site 2		K219-1359	CHEMDIV	0.51	−5.40	−46.36	−56.49	6.40	−57.56	4.23	−61.11	7.03
		Z1450326974	Enamine	0.69	−5.56	−40.27	−57.03	7.67	−62.32	5.29	−60.70	5.30
		Y501-9249	CHEMDIV	0.74	−5.24	−42.34	−61.38	7.34	−54.34	8.26	−52.51	7.21
		CHEMBL3617209	CHEMBL	0.69	−4.72	−29.43	−39.10	7.29	−44.12	6.75	NA	NA
Site 3		V019-9483	CHEMDIV	0.64	−5.92	−52.11	−57.71	9.10	−70.97	13.99	−66.36	11.47
		D264-0862	CHEMDIV	0.58	−5.85	−58.31	−60.17	4.48	−61.98	5.05	−61.44	6.00
		G605-0598	CHEMDIV	0.71	−5.71	−62.81	−60.36	6.14	−61.88	10.87	−55.30	10.53
		CHEMBL3617209	CHEMBL	0.83	−2.97	−31.33	−29.34	4.06	−28.34	4.18	NA	NA