Large-scale detection of drug off-targets: hypotheses for drug repurposing and understanding side-effects

Table 3 Top 4 predicted Homo sapiens targets for captopril

Rank	Pisces entry	Protein	Tanimoto	Z_x	Pose^a	RMSD Å	CF
1	2VIF_2	Suppressor of cytokine signalling 6	0.3503	3.41	Best RMSD	1.08	−66.59
1	2VIF_2	Suppressor of cytokine signalling 6	0.3503	3.41	Best CF	3.86	−187.56
2	4C6E_2	Dihydroorotase	0.3297	3.09	Best RMSD	2.38	−110.18
2	4C6E_2	Dihydroorotase	0.3297	3.09	Best CF	7.42	−281.23
3	1FV1_7	Major histocompatibility complex alpha chain	0.3248	3.01	Best RMSD	1.47	−156.46
3	1FV1_7	Major histocompatibility complex alpha chain	0.3248	3.01	Best CF	4.38	−208.51
4	4PNL_5	Tankyrase-2	0.3214	2.96	Best RMSD	1.25	−153.22
4	4PNL_5	Tankyrase-2	0.3214	2.96	Best CF	4.83	−209.89

^aIndicates if the RMSD and CF information given in the adjacent columns are from the pose with the best RMSD or with the best docking score (CF)

ISSN: 2050-6511