TABLE 2

Molecules predicted after SCUT database search with Bayesian model, FlexX, and SurfleX

No.	Name	Bayesian Score	FlexX Score	Surflex Score (−LogK_d)	Category	PXR Luc Activity (Mean ± S.D.)
			kcal/mol
1	Beclomethasone	21.201	x^{^a}	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