Table 3 Experimental pKa values and predictions for each method tested in this work, for the test set compounds.
From: Aqueous pKa prediction for tautomerizable compounds using equilibrium bond lengths
ID | Exp | C–O | PLS | RFR | SVR[LIN] | SVR[RBF] | GPR[RBF] | Marvin (taut) | Marvin (no taut) |
|---|---|---|---|---|---|---|---|---|---|
tk1 | 1.56 | 2.48 | 2.28 | 2.71 | 2.66 | 2.34 | 3.16 | 2.44 | 2.44 |
tk8 | 2.84 | 3.33 | 3.45 | 2.78 | 3.40 | 3.39 | 2.88 | 4.35 | 4.35 |
tkc6 | 3.20 | 3.34 | 3.45 | 2.79 | 3.41 | 3.39 | 2.87 | 3.73 | 3.73 |
tet2 | 3.48 | 3.52 | 3.63 | 2.83 | 3.58 | 3.54 | 3.01 | 2.63 | 2.99 |
tet4 | 3.50 | 3.42 | 3.45 | 2.91 | 3.48 | 3.40 | 2.99 | 2.19 | 2.95 |
tkc2 | 3.83 | 4.08 | 4.17 | 4.41 | 4.05 | 4.09 | 4.07 | 4.29 | 4.29 |
dk25 | 3.85 | 3.69 | 3.29 | 2.86 | 3.72 | 3.26 | 3.21 | 8.17 | 7.87 |
dk26 | 3.92 | 3.85 | 3.59 | 3.35 | 3.85 | 3.55 | 4.27 | 9.18 | 8.70 |
o6 | 4.30 | 4.64 | 4.75 | 4.82 | 4.52 | 4.69 | 5.11 | 16.34 | 5.30 |
o3 | 4.34 | 4.64 | 4.74 | 4.73 | 4.52 | 4.69 | 5.09 | 17.00 | 5.47 |
o7 | 4.35 | 4.70 | 4.83 | 4.92 | 4.56 | 4.76 | 5.14 | 17.15 | 5.73 |
o4 | 4.47 | 4.53 | 4.66 | 4.58 | 4.43 | 4.58 | 5.05 | 16.09 | 5.79 |
o2 | 4.51 | 4.63 | 4.73 | 4.79 | 4.52 | 4.67 | 5.08 | 16.06 | 5.70 |
dk6 | 4.62 | 4.62 | 4.75 | 4.56 | 4.50 | 4.63 | 4.57 | 6.44 | 5.31 |
dk10 | 4.71 | 4.79 | 4.83 | 4.36 | 4.62 | 4.76 | 4.35 | 8.14 | 5.17 |
dk19 | 4.76 | 4.77 | 4.63 | 4.75 | 4.66 | 4.66 | 4.76 | 8.76 | 5.66 |
dk5 | 5.06 | 5.17 | 5.26 | 5.17 | 4.94 | 5.21 | 5.09 | 8.90 | 6.50 |
dk15 | 5.08 | 4.87 | 4.81 | 4.98 | 4.74 | 4.82 | 4.98 | 7.83 | 6.54 |
dk7 | 5.10 | 4.69 | 4.82 | 4.89 | 4.55 | 4.71 | 4.73 | 8.46 | 5.19 |
dk12 | 5.16 | 5.02 | 5.11 | 5.19 | 4.80 | 5.05 | 4.84 | 7.88 | 5.85 |
dk21 | 5.19 | 4.89 | 4.87 | 4.98 | 4.77 | 4.84 | 5.02 | 8.11 | 6.61 |
dk8 | 5.69 | 4.92 | 5.18 | 5.16 | 4.76 | 5.01 | 5.24 | 8.35 | 5.93 |
