Table 3.

Accuracy assessments in the e-FReDock scientific workflow for ZINC chemical compounds

Ligand	Proc. Snap. (%)	TOP10 (%)	TOP20 (%)	TOP30 (%)	TOP100 (%)	TOP200 (%)
91870997	47.23	90.00	90.00	93.00	90.00	86.00
35361468	43.79	100.00	100.00	100.00	99.00	93.50
63349859	44.25	100.00	95.00	93.33	93.00	90.00
12047789	42.64	100.00	100.00	100.00	92.00	88.00
56919632	46.33	100.00	100.00	93.00	85.00	84.00
63479951	35.79	90.00	80.00	80.00	80.00	81.50
53364786	41.11	80.00	75.00	76.67	90.00	89.50
6144048	46.06	100.00	95.00	96.67	96.00	96.00
39532319	47.03	90.00	90.00	90.00	88.00	85.00
34378053	45.02	90.00	95.00	96.67	94.00	92.50
41584161	41.86	90.00	95.00	93.33	89.00	84.00
41584148	42.37	90.00	85.00	86.67	88.00	87.00
1456628	45.20	100.00	95.00	96.67	90.00	89.50
36676865	45.33	100.00	95.00	93.33	95.00	95.00
90914428	43.37	90.00	85.00	86.67	80.00	84.50
63503064	42.09	100.00	100.00	100.00	96.00	93.50
17243209	39.96	90.00	90.00	93.33	95.00	94.50
41584175	57.70	90.00	90.00	90.00	86.00	89.50
23360796	41.48	90.00	85.00	83.33	90.00	87.00
65298323	35.53	100.00	85.00	83.33	80.00	75.00
34378052	42.18	90.00	95.00	96.67	95.00	93.00
9251152	38.69	90.00	95.00	96.67	96.00	95.00
11871395	43.82	100.00	100.00	100.00	98.00	90.50
9197776	43.89	80.00	80.00	73.33	75.00	78.00
90185596	45.59	100.00	85.00	86.67	91.00	90.50
9197790	42.19	90.00	90.00	90.00	74.00	74.00
24000894	42.76	100.00	100.00	100.00	99.00	98.50
39923320	42.05	90.00	95.00	96.67	98.00	98.00
64625806	44.73	80.00	85.00	86.67	90.00	92.50
64040549	44.18	100.00	100.00	100.00	99.00	99.00
64057877	45.66	90.00	95.00	96.67	98.00	97.00
9130690	45.92	100.00	100.00	100.00	98.00	96.00
63479935	35.05	100.00	100.00	96.67	91.00	90.50
63362881	38.35	100.00	90.00	93.33	89.00	87.00
38570167	47.10	90.00	90.00	86.67	87.00	86.00
64074412	46.46	90.00	95.00	93.33	97.00	94.00
64002358	41.70	90.00	95.00	93.33	96.00	94.50
4335232	44.70	80.00	90.00	90.00	88.00	87.50
72047160	46.02	100.00	100.00	93.33	93.00	96.00
9409766	40.57	100.00	100.00	96.67	92.00	92.50
64103060	46.31	100.00	95.00	96.67	92.00	91.00
89608939	43.58	100.00	90.00	86.67	87.00	83.50
2911927	39.10	90.00	90.00	80.00	80.00	79.00
41584155	44.88	90.00	90.00	90.00	94.00	90.50
8323837	43.53	90.00	95.00	96.67	97.00	96.50
64074451	46.88	90.00	85.00	76.67	91.00	88.00
64889693	43.07	90.00	75.00	76.67	76.00	77.00
20285686	40.80	100.00	100.00	100.00	89.00	88.00
15038988	45.65	100.00	100.00	100.00	98.00	97.50
9522091	45.55	90.00	95.00	96.67	94.00	95.50
20836860	45.79	90.00	95.00	96.67	89.00	90.00
6648224	44.68	100.00	100.00	96.67	96.00	94.00
35727540	42.32	100.00	100.00	96.67	96.00	95.50
65298175	39.48	80.00	75.00	83.33	74.00	73.50
11074320	40.34	100.00	100.00	96.67	96.00	96.00
9197821	42.35	90.00	85.00	80.00	73.00	77.00
2924572	39.86	70.00	85.00	86.67	86.00	83.00
8971422	45.14	100.00	100.00	100.00	96.00	95.50
25286217	47.10	100.00	90.00	90.00	89.00	86.50
5200961	39.55	90.00	95.00	90.00	88.00	86.50
14989185	46.13	100.00	100.00	100.00	95.00	95.00
2347739	39.88	100.00	95.00	96.67	91.00	90.50
Average	43.35	93.55	92.58	92.03	90.44	89.44