Table 3.

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

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		S751-0309	CHEMDIV	0.76	−7.68	−69.28	−77.41	6.94	−73.60	6.30	−71.82	7.64
		AF-399/33695064	SPECS	0.71	−6.74	−62.60	−73.71	8.58	−68.87	7.96	−65.29	8.42
		Z1780715778	Enamine	0.67	−7.34	−76.95	−78.16	5.78	−62.79	11.10	−61.72	10.72
		CHEMBL3617209	CHEMBL	0.83	−4.19	−43.98	−52.86	5.38	−53.35	5.19	−52.53	6.22
Site 2		Y020-2805	CHEMDIV	0.70	−5.72	−50.37	−55.27	5.97	−58.28	9.26	−56.98	9.24
		F818-0233	CHEMDIV	0.76	−5.35	−50.98	−56.34	6.82	−53.13	9.18	−54.10	8.24
		Z605272712	Enamine	0.70	−5.88	−41.79	−55.18	7.22	−46.93	6.31	−44.51	5.77
		CHEMBL3617209	CHEMBL	0.83	−3.00	−28.61	−33.98	7.38	−53.92	16.30	NA	NA
Site 3		AH-487/40936989	SPECS	0.53	−7.09	−76.90	−81.14	8.66	−96.65	6.78	−97.30	6.66
		AN-988/40787604	SPECS	0.70	−7.51	−82.64	−86.60	8.12	−89.70	8.64	−87.94	10.33
		Y500-0018	CHEMDIV	0.71	−7.82	−81.60	−82.48	6.51	−85.87	7.47	−86.17	8.63
		CHEMBL3617209	CHEMBL	0.83	−2.65	−38.50	−31.32	7.99	−44.20	4.75	NA	NA