No. | Name | Bayesian Score | FlexX Score | Surflex Score (−LogKd) | Category | PXR Luc Activity (Mean ± S.D.) |
---|---|---|---|---|---|---|
kcal/mol | ||||||
1 | Beclomethasone | 21.201 | xa | 4.47 | Corticosteroid | 3.95 ± 0.25 |
2 | Triamcinolone | 19.05 | x | 4.33 | Corticosteroid | 0.8 ± 0.07 |
3 | Megestrol acetate | 18.56 | −10.2 | 5.91 | Corticosteroid | 5.61 ± 0.35 |
4 | Fludrocortisone | 16.43 | x | 4.05 | Corticosteroid | 0.9 ± 0.08 |
5 | Fluticasone propionate | 15.71 | x | 6.25 | Corticosteroid | 18.5 ± 1.46 |
6 | Estramustine | 11.65 | −5.8 | 4.53 | 17β-Estradiol | 1.04 ± 0.08 |
7 | Finasteride | 10.49 | −15.7 | 6.47 | Antiandrogen | 2.97 ± 0.31 |
8 | Nisoldipine | 10.14 | −24.3 | 5.19 | Dihydropyridine | 11.7 ± 2.69 |
9 | Flunisolide | 9.85 | −16.8 | 4.8 | Corticosteroid | 2.7 ± 0.14 |
10 | Mitomycin | 8.09 | −13.5 | 4.1 | 0.12 ± 0.01 | |
11 | Nimodipine | 7.99 | −23.2 | 7.63 | Dihydropyridine | 16.5 ± 0.44 |
12 | Cefoxitin | 7.51 | −17 | 5.11 | Cephalosporin | 1.07 ± 0.04 |
13 | Amikacin | 7.22 | −15.2 | 7.73 | 0.92 ± 0.03 | |
14 | Aminoglutethimide | 7.12 | −20 | 6.63 | 1.42 ± 0.07 | |
15 | Tobramycin | 6.43 | −9.6 | 7.78 | 1.13 ± 0.07 | |
16 | Sulfasalazine | 6.31 | 6.81 | Mesalazine | 0.8 ± 0.08 | |
17 | Secobarbital | 6.1 | −12 | 5.53 | Phenobarbital | 1.57 ± 0.06 |
↵a x indicates unsuccessful dock by FlexX.