Table A2.
Predicted and experimental log S values for the high-variance 32-compound test set. ET: Extra Trees prediction; RF: Random Forest prediction; BG: Bagging prediction; VM: Vox Machinarum prediction; LIT: Literature sourced log S; REF: Reference for LIT value; AV: Avdeef’s average solubility values [45]
| Compound | ET | RF | BG | VM | LT | REF | AV |
|---|---|---|---|---|---|---|---|
| Amantadine | -2.17 | -2.54 | -3.04 | -2.54 | -1.85 | [23] | -2.19 |
| Amiodarone | -5.09 | -5.60 | -5.80 | -5.60 | -8.17 | [23] | -10.40 |
| Amodiaquine | -4.62 | -4.90 | -4.88 | -4.88 | -5.79 | [23] | -5.49 |
| Bisoprolol | -1.86 | -2.09 | -2.30 | -2.09 | -7.77 | [48] | -2.09 |
| Bromocriptine | -4.96 | -4.65 | -4.50 | -4.65 | -5.50 | [48] | -5.50 |
| Buprenorphine | -4.51 | -4.29 | -3.92 | -4.29 | -4.37 | [30] | -6.07 |
| Chlorprothixene | -5.09 | -5.32 | -5.63 | -5.32 | -6.75 | [23] | -5.99 |
| Clofazimine | -6.88 | -6.61 | -5.95 | -6.61 | -5.80 | [47] | -9.05 |
| Curcumin | -3.85 | -3.59 | -3.68 | -3.68 | -5.36 | ||
| Danazol | -4.37 | -4.38 | -4.64 | -4.38 | -5.51 | [53] | -6.10 |
| Didanosine | -2.81 | -2.71 | -2.78 | -2.78 | -0.94 | [47] | -1.24 |
| Diflunisal | -4.55 | -4.33 | -4.44 | -4.44 | -5.94 | [25] | -4.99 |
| Diphenhydramine | -3.39 | -3.20 | -3.12 | -3.20 | -2.95 | [23] | -3.21 |
| Etoxadrol | -2.81 | -2.99 | -3.01 | -2.99 | -2.60 | [48] | -1.96 |
| Ezetimibe | -5.40 | -5.60 | -5.33 | -5.40 | -4.94 | ||
| Fentiazac | -5.06 | -5.15 | -5.04 | -5.06 | -4.02 | [48] | -5.84 |
| Iopanoic Acid | -3.88 | -4.07 | -4.47 | -4.07 | -5.48 | [47] | -5.49 |
| Itraconazole | -6.34 | -6.39 | -5.90 | -6.34 | -8.98 | ||
| Miconazole | -5.07 | -5.33 | -5.63 | -5.33 | -5.07 | [23] | -5.82 |
| Mifepristone | -5.03 | -5.35 | -5.30 | -5.30 | -5.90 | [50] | -5.22 |
| Omeprazole | -3.62 | -3.31 | -3.08 | -3.31 | -3.42 | [30] | -3.70 |
| Pioglitazone | -3.65 | -3.54 | -3.62 | -3.62 | -6.20 | ||
| Procaine | -2.86 | -2.59 | -2.35 | -2.59 | -1.72 | [23] | -2.30 |
| Quinine | -2.85 | -3.10 | -3.29 | -3.10 | -2.79 | [23] | -3.06 |
| Raloxifene | -6.56 | -6.50 | -6.17 | -6.50 | -6.82 | ||
| Rifabutin | -5.09 | -4.82 | -4.61 | -4.82 | -3.65 | [48] | -4.09 |
| Saquinavir | -4.94 | -4.49 | -4.29 | -4.49 | -4.27 | [48] | -5.92 |
| Sulfadimethoxine | -3.09 | -3.00 | -2.96 | -3.00 | -3.83 | [48] | -3.74 |
| Tamoxifen | -5.73 | -5.79 | -5.79 | -5.79 | -8.49 | [31] | -7.52 |
| Telmisartan | -6.73 | -6.82 | -6.17 | -6.73 | -6.73 | ||
| Terfenadine | -6.23 | -6.02 | -5.90 | -6.02 | -7.74 | [25] | -7.74 |
| Thiabendazole | -2.59 | -2.73 | -2.86 | -2.73 | -3.48 | [25] | -3.97 |