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

Table 2 Drugs dataset binding-sites bound to raloxifen found similar to 3QP4_1

Drugs binding-site	Name of the structure	Tanimoto	Z_x	Pose^a	RMSD Å	CF
1ERR_RAL_600_A_-	Estrogen receptor	0.3679	3.26	Best RMSD	1.88	−103.69
1ERR_RAL_600_A_-	Estrogen receptor	0.3679	3.26	Best CF	2.97	−225.67
1QKN_RAL_600_A_-	Estrogen receptor beta	0.3629	3.07	Best RMSD	1.99	−207.33
1QKN_RAL_600_A_-	Estrogen receptor beta	0.3629	3.07	Best CF	4.84	−238.85
2QXS_RAL_600_A_-	Estrogen receptor	0.3542	2.99	-	-	-
2JFA_RAL_600_A_-	Estrogen receptor	0.3449	2.82	-	-	-

^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