From: Can human experts predict solubility better than computers?
Compound | Log S | ML median | Error | Human median | Error | MAME | NC |
---|---|---|---|---|---|---|---|
Corticosterone | − 3.24 | − 3.13 | 0.11 | − 3.30 | − 0.06 | 0.09 | 22 |
4-Aminobenzoic acid | − 1.37 | − 1.44 | − 0.07 | − 1.50 | − 0.13 | 0.10 | 26 |
Primidone | − 2.64 | − 2.70 | − 0.06 | − 2.50 | 0.14 | 0.10 | 23 |
Perphenazine | − 4.16 | − 4.32 | − 0.16 | − 4.00 | 0.16 | 0.16 | 16 |
Alclofenac | − 3.13 | − 2.83 | 0.30 | − 3.25 | − 0.12 | 0.21 | 18 |
Triphenylene | − 6.73 | − 6.58 | 0.15 | − 7.00 | − 0.27 | 0.21 | 19 |
Fluometuron | − 3.46 | − 2.93 | 0.53 | − 3.50 | − 0.04 | 0.29 | 19 |
Sulfanilamide | − 1.36 | − 1.90 | − 0.54 | − 1.50 | − 0.14 | 0.34 | 23 |
Griseofulvin | − 3.25 | − 2.81 | 0.44 | − 3.00 | 0.25 | 0.35 | 15 |
Salicylamide | − 1.84 | − 1.61 | 0.23 | − 1.35 | 0.49 | 0.36 | 20 |
Chloramphenicol | − 2.11 | − 2.46 | − 0.35 | − 2.50 | − 0.39 | 0.37 | 20 |
Dapsone | − 3.09 | − 3.63 | − 0.54 | − 2.80 | 0.29 | 0.42 | 18 |
Nicotinic acid | − 0.85 | − 1.43 | − 0.58 | − 1.20 | − 0.35 | 0.47 | 20 |
4-Aminosalicylic acid | − 1.96 | − 1.73 | 0.23 | − 1.20 | 0.76 | 0.49 | 21 |
5-Fluorouracil | − 1.03 | − 1.49 | − 0.46 | − 1.65 | − 0.62 | 0.54 | 23 |
Khellin | − 3.02 | − 3.19 | − 0.17 | − 4.00 | − 0.98 | 0.58 | 18 |
Norethisterone | − 4.63 | − 4.00 | 0.63 | − 4.00 | 0.63 | 0.63 | 15 |
Estrone | − 5.32 | − 4.45 | 0.87 | − 4.50 | 0.82 | 0.85 | 14 |
Fluconazole | − 1.80 | − 2.89 | − 1.09 | − 2.50 | − 0.70 | 0.90 | 15 |
Gliclazide | − 4.29 | − 3.26 | 1.03 | − 3.49 | 0.80 | 0.91 | 11 |
Clozapine | − 3.24 | − 4.61 | − 1.37 | − 3.95 | − 0.71 | 1.04 | 13 |
Trihexyphenidyl | − 5.20 | − 3.22 | 1.98 | − 3.75 | 1.45 | 1.72 | 6 |
Mifepristone | − 5.90 | − 4.33 | 1.57 | − 3.90 | 2.00 | 1.79 | 4 |
Pteridine | 0.02 | − 2.20 | − 2.22 | − 3.00 | − 3.02 | 2.62 | 2 |
Antipyrine | 0.48 | − 3.25 | − 3.73 | − 2.50 | − 2.98 | 3.35 | 0 |