Table 4:

Summary of the FDA-approved drugs that are potential potent inhibitors of MOR and KOR with BA <−9.54 kcal/mol whist being potential weak inhibitors of MOR and DOR with BA >−9.54 kcal/mol. The predicted binding affinities (unit: kcal/mol) by our ML-models are provided. The reliability scores of the ML-prediction are given in the parenthesis.

	Drugbank ID	Generic Name	BA-MOR	BA-KOR	BA-DOR
1	DB00014	Goserelin	−9.58 (0.77)	−11.01 (0.82)	−8.89 (0.77)
2	DB00035	Desmopressin	−10.15 (0.70)	−9.92 (0.70)	−9.31 (0.72)
3	DB00199	Erythromycin	−9.65 (0.58)	−9.55 (0.60)	−8.75 (0.61)
4	DB00207	Azithromycin	−9.71 (0.57)	−9.56 (0.58)	−8.93 (0.60)
5	DB00295	Morphine	−11.64 (1.00)	−9.55 (1.00)	−9.12 (1.00)
6	DB00520	Caspofungin	−9.83 (0.59)	−9.64 (0.59)	−8.91 (0.60)
7	DB00615	Rifabutin	−9.74 (0.57)	−9.78 (0.58)	−9.13 (0.58)
8	DB00644	Gonadorelin	−9.57 (0.71)	−11.02 (0.82)	−9.00 (0.71)
9	DB00652	Pentazocine	−10.27 (0.83)	−10.13 (0.83)	−8.91 (0.83)
10	DB00666	Nafarelin	−9.75 (0.72)	−11.04 (0.84)	−9.34 (0.74)
11	DB00803	Colistin	−9.58 (0.61)	−9.72 (0.61)	−8.96 (0.63)
12	DB00844	Nalbuphine	−11.23 (1.00)	−10.94 (1.00)	−9.07 (1.00)
13	DB01201	Rifapentine	−9.74 (0.56)	−9.71 (0.57)	−9.43 (0.57)
14	DB01209	Dezocine	−10.65 (0.81)	−9.77 (0.77)	−8.71 (0.77)
15	DB01211	Clarithromycin	−9.60 (0.57)	−9.57 (0.59)	−8.80 (0.61)
16	DB01301	Rolitetracycline	−10.10 (0.55)	−9.60 (0.55)	−9.49 (0.55)
17	DB06663	Pasireotide	−9.75 (0.73)	−9.58 (0.73)	−9.31 (0.73)
18	DB06800	Methylnaltrexone	−11.07 (0.98)	−10.47 (0.94)	−8.89 (0.98)
19	DB06825	Triptorelin	−9.67 (0.74)	−10.98 (0.86)	−9.03 (0.75)
20	DB09049	Naloxegol	−9.99 (0.78)	−9.80 (0.78)	−9.09 (0.78)
21	DB11700	Setmelanotide	−9.98 (0.70)	−10.01 (0.69)	−9.45 (0.73)
22	DB12825	Lefamulin	−9.62 (0.57)	−9.64 (0.59)	−8.77 (0.57)
23	DB00781	Polymyxin B	−9.77 (0.64)	−9.73 (0.64)	−9.09 (0.65)